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    137982-91-3 manufacturers and suppliers on PharmaCompass

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    137982-91-3

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    137982-91-3
    Also known as: 137982-91-3, 7-chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-5h-1-benzazepin-5-one, 7-chloro-1-(2-methyl-4-nitrobenzoyl)-3,4-dihydro-2h-1-benzazepin-5-one, 7-chloro-1-(2-methyl-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1h-1-benzazepine, Tolvaptan intermediate 3, Ewb5qj6p82
    Molecular Formula
    C18H15ClN2O4
    Molecular Weight
    358.8  g/mol
    InChI Key
    NNCRQBJNAGEBDM-UHFFFAOYSA-N
    FDA UNII
    EWB5QJ6P82
    1 2D Structure

    137982-91-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-chloro-1-(2-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
    2.1.2 InChI
    InChI=1S/C18H15ClN2O4/c1-11-9-13(21(24)25)5-6-14(11)18(23)20-8-2-3-17(22)15-10-12(19)4-7-16(15)20/h4-7,9-10H,2-3,8H2,1H3
    2.1.3 InChI Key
    NNCRQBJNAGEBDM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)N2CCCC(=O)C3=C2C=CC(=C3)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    EWB5QJ6P82
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 137982-91-3

    2. 7-chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-5h-1-benzazepin-5-one

    3. 7-chloro-1-(2-methyl-4-nitrobenzoyl)-3,4-dihydro-2h-1-benzazepin-5-one

    4. 7-chloro-1-(2-methyl-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1h-1-benzazepine

    5. Tolvaptan Intermediate 3

    6. Ewb5qj6p82

    7. Schembl1291539

    8. Dtxsid50599035

    9. Akos016005025

    10. Ac-25522

    11. Bs-49737

    12. Ft-0696491

    13. E83841

    14. 1-(2-methyl-4-nitrobenzoyl)-7-chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one

    15. 5h-1-benzazepin-5-one, 7-chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-

    16. 7-chloro-1-(2-methyl-4-nitrobenzoyl)-1,2,3,4-tetrahydro-5h-1-benzazepin-5-one

    17. 7-chloro-1-(2-methyl-4-nitrobenzoyl)-5-oxo-2,3,4,5+tetrahydro-1h-1-benzazepine

    2.4 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 358.8 g/mol
    Molecular Formula C18H15ClN2O4
    XLogP33.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area83.2
    Heavy Atom Count25
    Formal Charge0
    Complexity550
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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