Structure & Deep Data of 3-Hydroxy Citalopram (C20H21FN2O2)
Identification of 3-Hydroxy Citalopram Chemical Compound
Chemical Formula | C20H21FN2O2 |
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Molecular Weight | 340.391343 g/mol |
IUPAC Name | 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-1,3-dihydro-2-benzofuran-5-carbonitrile |
SMILES String | CN(C)CCCC1(OC(O)c2cc(C#N)ccc12)c3ccc(F)cc3 |
InChI | InChI=1S/C20H21FN2O2/c1-23(2)11-3-10-20(15-5-7-16(21)8-6-15)18-9-4-14(13-22)12-17(18)19(24)25-20/h4-9,12,19,24H,3,10-11H2,1-2H3 |
InChIKey | LJPQJFHBFOOIHE-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 3-Hydroxy Citalopram molecule contains a total of 48 bond(s). There are 27 non-H bond(s), 13 multiple bond(s), 5 rotatable bond(s), 1 triple bond(s), 12 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 nine-membered ring(s), 1 tertiary amine(s) (aliphatic), 1 nitrile(s) (aromatic), 1 hydroxyl group(s), and 1 ether(s) (aliphatic). Images of the chemical structure of 3-Hydroxy Citalopram are given below:
The 2D chemical structure image of 3-Hydroxy Citalopram is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 3-Hydroxy Citalopram are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of 3-Hydroxy Citalopram is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of 3-Hydroxy Citalopram. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 3-Hydroxy Citalopram is provided here.
The 3-Hydroxy Citalopram molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the 3-Hydroxy Citalopram molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of 3-Hydroxy Citalopram can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 3-Hydroxy Citalopram Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 3-Hydroxy Citalopram
The SMILES string of 3-Hydroxy Citalopram is CN(C)CCCC1(OC(O)c2cc(C#N)ccc12)c3ccc(F)cc3, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 3-Hydroxy Citalopram.
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Structure Data File (SDF/MOL File) of 3-Hydroxy Citalopram
The structure data file (SDF/MOL File) of 3-Hydroxy Citalopram is available for download in the SDF page of 3-Hydroxy Citalopram, which provides the information about the atoms, bonds, connectivity and coordinates of 3-Hydroxy Citalopram. The 3-Hydroxy Citalopram structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 3-Hydroxy Citalopram
The molecular formula of 3-Hydroxy Citalopram is available in chemical formula page of 3-Hydroxy Citalopram, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of 3-Hydroxy Citalopram
The molecular weight of 3-Hydroxy Citalopram is available in molecular weight page of 3-Hydroxy Citalopram, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of 3-Hydroxy Citalopram
The 3-Hydroxy Citalopram compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 3-Hydroxy Citalopram including the various registry numbers, if available:
- 1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-3-hydroxy-5-isobenzofurancarbonitrile
- 5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-3-hydroxy-
- 1-(3-Dimethylaminopropyl)-1-(4-fluorophenyl)-3-hydroxy-1,3-dihydroisobenzofuran-5-carbonitrile
- Citalopram hydrochloride specified impurity B [EP]
- Citalopram hydrobromide specified impurity B [EP]
- Citalopram hydrochloride impurity B [EP]
- Citalopram hydrobromide impurity B [EP]
- Citalopram related compound B [USP]
- 3-Hydroxy Citalopram
- 411221-53-9
- A1-01713
3-Hydroxy Citalopram Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 3-Hydroxy Citalopram? |
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C20H21FN2O2 |
How many atoms and what are the elements included the 3-Hydroxy Citalopram molecule? |
46 atom(s) - 21 Hydrogen atom(s), 20 Carbon atom(s), 2 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Fluorine atom(s) |
How many chemical bonds and what kind of bonds are included the 3-Hydroxy Citalopram structure? |
48 bond(s) - 27 non-H bond(s), 13 multiple bond(s), 5 rotatable bond(s), 1 triple bond(s), 12 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 nine-membered ring(s), 1 tertiary amine(s) (aliphatic), 1 nitrile(s) (aromatic), 1 hydroxyl group(s), and 1 ether(s) (aliphatic) |
What’s the 3-Hydroxy Citalopram’s molecular weight? |
340.391343 g/mol |
What’s the SMILES code of 3-Hydroxy Citalopram? |
CN(C)CCCC1(OC(O)c2cc(C#N)ccc12)c3ccc(F)cc3 |
What’s the InChI string of 3-Hydroxy Citalopram? |
InChI=1S/C20H21FN2O2/c1-23(2)11-3-10-20(15-5-7-16(21)8-6-15)18-9-4-14(13-22)12-17(18)19(24)25-20/h4-9,12,19,24H,3,10-11H2,1-2H3 |
What’s the InChIKey code of 3-Hydroxy Citalopram? |
LJPQJFHBFOOIHE-UHFFFAOYSA-N |
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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).