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    CAS 73942-87-7

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 73942-87-7, 7,8-dimethoxy-1,3-dihydro-3-benzazepin-2-one, 1,3-dihydro-7,8-dimethoxy-2h-3-benzazepin-2-one, Ivabradine impurity 22, 2h-3-benzazepin-2-one, 1,3-dihydro-7,8-dimethoxy-, Hv3zhp3f8a
    Molecular Formula
    C12H13NO3
    Molecular Weight
    219.24  g/mol
    InChI Key
    CPNZASIAJKSBBH-UHFFFAOYSA-N
    FDA UNII
    HV3ZHP3F8A
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7,8-dimethoxy-1,3-dihydro-3-benzazepin-2-one
    2.1.2 InChI
    InChI=1S/C12H13NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h3-6H,7H2,1-2H3,(H,13,14)
    2.1.3 InChI Key
    CPNZASIAJKSBBH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C2C=CNC(=O)CC2=C1)OC
    2.2 Other Identifiers
    2.2.1 UNII
    HV3ZHP3F8A
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 73942-87-7

    2. 7,8-dimethoxy-1,3-dihydro-3-benzazepin-2-one

    3. 1,3-dihydro-7,8-dimethoxy-2h-3-benzazepin-2-one

    4. Ivabradine Impurity 22

    5. 2h-3-benzazepin-2-one, 1,3-dihydro-7,8-dimethoxy-

    6. Hv3zhp3f8a

    7. 7,8-dimethoxy-1h-benzo[d]azepin-2(3h)-one

    8. 7,8-dimethoxy-2,3-dihydro-1h-3-benzazepin-2-one

    9. Unii-hv3zhp3f8a

    10. Mls000720765

    11. Schembl333847

    12. Schembl1533850

    13. Chembl1305093

    14. Dtxsid10363259

    15. Chebi:109655

    16. Hms2708e18

    17. Bcp10457

    18. Cs-b1125

    19. Zinc1395725

    20. Bbl029581

    21. Mfcd02091565

    22. Stl373037

    23. Akos015951200

    24. Ac-4648

    25. Smr000336763

    26. Db-074766

    27. Am20090734

    28. D4824

    29. Ft-0657505

    30. 6x-0944

    31. A837974

    32. Sr-01000307300

    33. 2,3-dihydro-7,8-dimethoxy-2-oxo-1h-3-benzazepine

    34. 7,8-dimethoxy-2-oxo-1,3-dihydro-2h-3-benzazepine

    35. J-503905

    36. Sr-01000307300-1

    37. 7,8-dimethoxy-2,3-dihydro-1h-3-benzoazepine-2-one

    38. Q27188821

    2.4 Create Date
    2005-07-11
    3 Chemical and Physical Properties
    Molecular Weight 219.24 g/mol
    Molecular Formula C12H13NO3
    XLogP31.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass219.08954328 g/mol
    Monoisotopic Mass219.08954328 g/mol
    Topological Polar Surface Area47.6 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity290
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1