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    CAS 160129-45-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 160129-45-3, 7-chloro-1,2,3,4-tetrahydro-benzo[b]azepin-5-one, 7-chloro-3,4-dihydro-1h-benzo[b]azepin-5(2h)-one, 7-chloro-1,2,3,4-tetrahydro-1-benzazepin-5-one, 7-chloro-1,2,3,4-tetrahydro-5h-1-benzazepin-5-one, 7-chloro-2,3,4,5-tetrahydro-1h-1-benzazepin-5-one
    Molecular Formula
    C10H10ClNO
    Molecular Weight
    195.64  g/mol
    InChI Key
    AHESNFIUAHTYGS-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-chloro-1,2,3,4-tetrahydro-1-benzazepin-5-one
    2.1.2 InChI
    InChI=1S/C10H10ClNO/c11-7-3-4-9-8(6-7)10(13)2-1-5-12-9/h3-4,6,12H,1-2,5H2
    2.1.3 InChI Key
    AHESNFIUAHTYGS-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC(=O)C2=C(C=CC(=C2)Cl)NC1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 160129-45-3

    2. 7-chloro-1,2,3,4-tetrahydro-benzo[b]azepin-5-one

    3. 7-chloro-3,4-dihydro-1h-benzo[b]azepin-5(2h)-one

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

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

    6. 7-chloro-2,3,4,5-tetrahydro-1h-1-benzazepin-5-one

    7. 7-chloro-1,2,3,4-tetrahydro-5h-1-benzozepin-5-one

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

    9. Mfcd06738694

    10. 7-chloro-1,2,3,4-tetrahydrobenzo(b)azepin-5-one

    11. Schembl533885

    12. Dtxsid40628823

    13. Act01821

    14. Bcp06323

    15. Zinc40448843

    16. Akos006292617

    17. Cs-w003331

    18. Ds-0705

    19. Fs-2959

    20. Pb18744

    21. Sb13210

    22. Ac-25518

    23. Bp-30019

    24. Sy009718

    25. Db-064332

    26. Am20030078

    27. Ft-0645871

    28. 129c453

    29. A810110

    30. J-009680

    31. J-519182

    32. 7-chloro-2,3-dihydro-1h-1-benzoazepine-5(4h)-one

    33. 7-chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one, Aldrichcpr

    34. 7-chloro-1,2,3,4-tetrahydro-1-benzazepin-5-one;7-chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 195.64 g/mol
    Molecular Formula C10H10ClNO
    XLogP32.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass195.0450916 g/mol
    Monoisotopic Mass195.0450916 g/mol
    Topological Polar Surface Area29.1 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity207
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1