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    Technical details about CAS 372941-54-3, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 372941-54-3

    PharmaCompass

    Inke S.A: APIs manufacturing plant.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    1. 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

    2D Structure

    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 Weight 338.4 g/mol
    Molecular Formula C20H19FN2O2
    XLogP33.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass338.14305602 g/mol
    Monoisotopic Mass338.14305602 g/mol
    Topological Polar Surface Area53.3 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity535
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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