Citalopram Hydrochloride

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Also known as: 85118-27-0, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrochloride, 4dy48g26jy, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3h-2-benzofuran-5-carbonitrile;hydrochloride, Einecs 285-680-9, Unii-4dy48g26jy

Molecular Formula

C₂₀H₂₂ClFN₂O

Molecular Weight

360.9 g/mol

InChI Key

FXSXPIKCGLXHAW-UHFFFAOYSA-N

FDA UNII

4DY48G26JY

1 2D Structure

Citalopram Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride

2.1.2 InChI

InChI=1S/C20H21FN2O.ClH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H

2.1.3 InChI Key

FXSXPIKCGLXHAW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.Cl

2.2 Other Identifiers

2.2.1 UNII

4DY48G26JY

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 85118-27-0

2. 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile Hydrochloride

3. 4dy48g26jy

4. 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3h-2-benzofuran-5-carbonitrile;hydrochloride

5. Einecs 285-680-9

6. Unii-4dy48g26jy

7. Seropram (tn)

8. Citalopram Hcl

9. Schembl1515377

10. Dtxsid101005517

11. (+/-)-citalopram Hydrochloride

12. Citalopram Hydrochloride [mart.]

13. Citalopram Hydrochloride [who-dd]

14. 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile Monohydrochloride

15. En300-49950

16. Citalopram Hydrochloride [ep Monograph]

17. D07705

18. 118c270

19. Q27259466

20. 1-(3-dimethylaminopropyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile Hydrochloride

21. 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile--hydrogen Chloride (1/1)

22. 5-isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, Hydrochloride (1:1)

23. 5-isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, Monohydrochloride

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₂ClFN₂O
Molecular Weight	360.9 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	360.1404692 g/mol
Monoisotopic Mass	360.1404692 g/mol
Topological Polar Surface Area	36.3 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	466
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2