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    CAS 20925-64-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 20925-64-8, 7,8-dimethoxy-1,3,4,5-tetrahydro-2h-3-benzazepin-2-one, 7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one, 2h-3-benzazepin-2-one, 1,3,4,5-tetrahydro-7,8-dimethoxy-, 1,3,4,5-tetrahydro-7,8-dimethoxy-2h-3-benzazepin-2-one, 7,8-dimethoxy-1,3,4,5-tetrahydro-2h-benzo[d]azepin-2-one
    Molecular Formula
    C12H15NO3
    Molecular Weight
    221.25  g/mol
    InChI Key
    RXKTVGMZJMDNLF-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
    2.1.2 InChI
    InChI=1S/C12H15NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h5-6H,3-4,7H2,1-2H3,(H,13,14)
    2.1.3 InChI Key
    RXKTVGMZJMDNLF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C2CC(=O)NCCC2=C1)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 20925-64-8

    2. 7,8-dimethoxy-1,3,4,5-tetrahydro-2h-3-benzazepin-2-one

    3. 7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one

    4. 2h-3-benzazepin-2-one, 1,3,4,5-tetrahydro-7,8-dimethoxy-

    5. 1,3,4,5-tetrahydro-7,8-dimethoxy-2h-3-benzazepin-2-one

    6. 7,8-dimethoxy-1,3,4,5-tetrahydro-2h-benzo[d]azepin-2-one

    7. 7,8-dimethoxy-2,3,4,5-tetrahydro-1h-3-benzazepin-2-one

    8. 7,8-dimethoxy-4,5-dihydro-1h-benzo[d]azepin-2(3h)-one

    9. Oprea1_332723

    10. Schembl24795

    11. Dtxsid40464748

    12. Bcp34348

    13. Zinc5720277

    14. Ac5468

    15. Mfcd01830853

    16. Akos015951199

    17. Ac-4649

    18. Sy033295

    19. Db-066374

    20. Am20090738

    21. Cs-0137892

    22. Ft-0658287

    23. En300-37387

    24. A20088

    25. Ab00995186-01

    26. 942d877

    27. J-013720

    28. 7,8-dimethoxy-1,3,4,5-tetrahydro-2-oxo-3-benzazepine

    29. Z381392288

    30. 7,8-dimethoxy-2,3,4,5-tetrahydro-1h-3-benzazepine-2-one

    31. 7,8-dimethoxy-2-oxo-1,3,4,5-tetrahydro-2h-3-benzazepine

    32. 7,8-dimethoxy-1,3,4,5-tetrahydro-2-h-3-benzazepin-2-one

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 221.25 g/mol
    Molecular Formula C12H15NO3
    XLogP31.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area47.6
    Heavy Atom Count16
    Formal Charge0
    Complexity257
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1