SDF/Mol File of Flumazenil (C15H14FN3O3)
Identification of Flumazenil Chemical Compound
Chemical Formula | C15H14FN3O3 |
---|---|
Molecular Weight | 303.28836 g/mol |
IUPAC Name | ethyl 12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate |
SMILES String | CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23 |
InChI | InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3 |
InChIKey | OFBIFZUFASYYRE-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of flumazenil is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of flumazenil molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying Flumazenil Molecule
-
Chemical structure of flumazenil
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of flumazenil is available in chemical structure page of flumazenil, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of flumazenil
The molecular weight of flumazenil is available in molecular weight page of flumazenil, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
-
Chemical formula of flumazenil
The chemical formula of flumazenil is given in chemical formula page of flumazenil, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
InChI (IUPAC International Chemical Identifier) information of flumazenil
An alternative way of expressing structural information in text format is InChI. The full standard InChI of flumazenil is:
InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
It can provide a standard way to encode the molecular information of flumazenil to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of flumazenil is:
InChIKey=OFBIFZUFASYYRE-UHFFFAOYSA-N
The InChIKey may allow easier web searches for flumazenil, but it needs to be linked to the full InChI to get back to the original structure of the flumazenil since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of flumazenil
The flumazenil compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of flumazenil including the registry numbers are listed below, if available:
- EN300-123018
- C-18913
- Anexatereg
- Flumazenil|Ro 15-1788|8-Fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, ethyl ester
- Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate #
- Ethyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-carboxylate
- ethyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]-benzodiazepine-3-carboxylate
- Ethyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a] [1,4]benzodiazepine-3-carboxylate
- ethyl 8-fluoranyl-5-methyl-6-oxidanylidene-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
- ethyl 12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate
- ethyl 12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0(2),]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate
- ETHYL 12-FLUORO-8-METHYL-9-OXO-2,4,8-TRIAZATRICYCLO[8.4.0.0(2),?]TETRADECA-1(10),3,5,11,13-PENTAENE-5-CARBOXYLATE
- 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester
- 4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 8- fluoro-5,6-dihydro-5-methyl-6-oxo-, ethyl ester
- Flumazenil, United States Pharmacopeia (USP) Reference Standard
- Z1551429735
- Flumazepil;Ro 15-1788;Anexate;Lanexat;Mazicon;Roma
- Q-201122
- A839484
- AB00572626-13
- AB00572626-12
- W-5096
- Ro-15-1788/000
- Ro 15-1788/000
- F0958
- Ro-151788000
- SBI-0050490.P002
- Ro-?15-1788
- K393
- Flumazenil-Supplied by Selleck Chemicals
- CCG-100968
- 40P7XK9392
- Flumazenil, >99% (HPLC), solid
- HY-B0009
- AFC-3002
- Pharmakon1600-01505701
- HMS3657K11
- HMS3393D17
- HMS3374E10
- HMS3267P09
- HMS3261F13
- HMS2234F06
- BDBM26263
- [11C]flumazenil (PET ligand)
- GTPL4367
- GTPL4192
- D005442
- Flumazenil Injection, USP
- Flumazenil Injection Sdz
- Anexate Inj 0.1mg/ml
- Ro 15 1788
- nchembio747-comp37
- Hoffman-La Roche Brand of Flumazenil
- Hoffman La Roche Brand of Flumazenil
- Flumazenil Injection
- Flumazenil authentic
- 4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 8-fluoro-5,6-dihydro-5-methyl-6-oxo-, ethyl ester
- Flumazenil [USAN:USP:INN:BAN]
- Jamp-flumazenil
- Flumenazil
- Roche Brand of Flumazenil
- CAS-78755-81-4
- Ethyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
- ethyl 12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0;{2,6}]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate
- 8-Fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester
- Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma,Flumazenil
- Flumazil
- fumazenil
- I01-0379
- BRD-K98769987-001-01-3
- F 6300
- D00697
- [3H]Ro15-1788
- [11C]flumazenil
- Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
- ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
- Ethyl 8-fluoro-5-methyl-5,6-dihydro-6-oxo-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylate
- Ethyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylate
- MFCD00242764
- HMS2089B15
- HMS2051D17
- UPCMLD-DP137:001
- 4H-Imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylic acid, 8-fluoro-5,6-dihydro-5-methyl-6-oxo-, ethyl ester
- BIDD:GT0766
- Flumazenil (JAN/USP/INN)
- UPCMLD-DP137
- Lopac-F-6300
- Tocris-1328
- Flumazenil (Ro 15-1788)
- Ro15-1788
- Flumazenil [USAN:BAN:INN]
- Romazicon (TN)
- C15H14FN3O3
- Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate
- Ro-15-1788
- Ro 151788
- Ro 15-1788
- Flumazenilo [Spanish]
- Flumazenilum [Latin]
- Flumazenilum
- Flumazenilo
- Mazicon
- Lanexat
- Romazicon
- Anexate
- 78755-81-4
- flumazenil
- Flumazepil
Flumazenil Identification Summary Frequently Asked Questions (FAQs)
What’s the flumazenil formula? |
---|
C15H14FN3O3 |
How many atoms and what elements are included in the flumazenil molecule? |
36 atom(s) - 14 Hydrogen atom(s), 15 Carbon atom(s), 3 Nitrogen atom(s), 3 Oxygen atom(s), and 1 Fluorine atom(s) |
How many chemical bonds and what kind of bonds are in the flumazenil structure? |
38 bond(s) - 24 non-H bond(s), 13 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 11 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 seven-membered ring(s), 1 ten-membered ring(s), 1 eleven-membered ring(s), 1 ester(s) (aromatic), 1 tertiary amide(s) (aromatic), and 1 Imidazole(s) |
What’s the flumazenil’s molar mass? |
303.28836 g/mol |
What’s the SMILES structure of flumazenil? |
CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23 |
What’s the InChI code of flumazenil? |
InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3 |
What’s the InChIKey format of flumazenil? |
OFBIFZUFASYYRE-UHFFFAOYSA-N |
36
The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).