CAS 372941-54-3

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Also known as: 3-oxo citalopram, 372941-54-3, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-3-oxo-1,3-dihydroisobenzofuran-5-carbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile, 506ny8085h, 3-(3-dimethylaminopropyl)-3-(4-fluorophenyl)-6-cyano-1(3h)-isobenzofuranone

Molecular Formula

C₂₀H₁₉FN₂O₂

Molecular Weight

338.4 g/mol

InChI Key

ASGSMDPSNUXWMB-UHFFFAOYSA-N

FDA UNII

506NY8085H

1 2D Structure

CAS 372941-54-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile

2.1.2 InChI

InChI=1S/C20H19FN2O2/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/h4-9,12H,3,10-11H2,1-2H3

2.1.3 InChI Key

ASGSMDPSNUXWMB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)CCCC1(C2=C(C=C(C=C2)C#N)C(=O)O1)C3=CC=C(C=C3)F

2.2 Other Identifiers

2.2.1 UNII

506NY8085H

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3-oxo Citalopram

2. 372941-54-3

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

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

5. 506ny8085h

6. 3-(3-dimethylaminopropyl)-3-(4-fluorophenyl)-6-cyano-1(3h)-isobenzofuranone

7. 5-isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-3-oxo-

8. 3-oxo-citalopram

9. Unii-506ny8085h

10. (3rs)-6-cyano-3-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)isobenzofuran-1(3h)-one

11. Citalopram Related Compound C [usp]

12. Citalopram Hydrobromide Impurity C [ep]

13. Citalopram Hydrochloride Impurity C [ep]

14. 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarbonitrile

15. 3-oxo Citalopram Hydrochloride

16. Schembl4621049

17. Dtxsid30881081

18. Bcp34211

19. Xpa94154

20. Mfcd18252485

21. 3-oxocitalopram;citalopram Impurity C

22. Akos025401908

23. Ac-27038

24. As-56790

25. Discontinued. Please See O869983.

26. Cs-0151287

27. Ft-0673425

28. Citalopram Related Compound C [usp-rs]

29. W12910

30. A1-01712

31. Citalopram Related Compound C [usp Impurity]

32. Q27260767

33. Citalopram Hydrobromide Impurity C [ep Impurity]

34. Citalopram Hydrochloride Impurity C [ep Impurity]

35. B2694-469051

36. 1-(3-dimethylamino-propyl)-1-(4-fluoro-phenyl)-3-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile

37. 1-(4-fluorophenyl)-1-[3-(dimethylamino)propyl]-3-oxo-1,3-dihydroisobenzofuran-5-carbonitrile

38. 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-oxo-1,3-dihydro-2-benzofuran-5-carbonitrile

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₉FN₂O₂
Molecular Weight	338.4 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	338.14305602 g/mol
Monoisotopic Mass	338.14305602 g/mol
Topological Polar Surface Area	53.3 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	535
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	1

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