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    CAS 85175-59-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 85175-59-3, 3-(3-chloropropyl)-7,8-dimethoxy-1h-3-benzazepin-2-one, 3-(3-chloropropyl)-7,8-dimethoxy-1h-3-benzazepin-2(3h)-one, 2h-3-benzazepin-2-one, 3-(3-chloropropyl)-1,3-dihydro-7,8-dimethoxy-, 1-(7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-on-3-yl)-3-chloro-propane, 1-[7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-on-3-yl]-3-chloro-propane
    Molecular Formula
    C15H18ClNO3
    Molecular Weight
    295.76  g/mol
    InChI Key
    ODEZTTCXWTUAJT-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(3-chloropropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
    2.1.2 InChI
    InChI=1S/C15H18ClNO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9H,3,5-6,10H2,1-2H3
    2.1.3 InChI Key
    ODEZTTCXWTUAJT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C2C=CN(C(=O)CC2=C1)CCCCl)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 85175-59-3

    2. 3-(3-chloropropyl)-7,8-dimethoxy-1h-3-benzazepin-2-one

    3. 3-(3-chloropropyl)-7,8-dimethoxy-1h-3-benzazepin-2(3h)-one

    4. 2h-3-benzazepin-2-one, 3-(3-chloropropyl)-1,3-dihydro-7,8-dimethoxy-

    5. 1-(7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-on-3-yl)-3-chloro-propane

    6. 1-[7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-on-3-yl]-3-chloro-propane

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

    8. Schembl2450139

    9. Dtxsid80517924

    10. 3-(3-chloropropyl)-7,8-dimethoxy-1h-benzo[d]azepin-2(3h)-one

    11. Bcp10458

    12. Mfcd09955404

    13. Zinc22007307

    14. Akos015907757

    15. Ac-1910

    16. Ds-13679

    17. Db-076269

    18. Am20090733

    19. Cs-0150549

    20. Ft-0655534

    21. F19250

    22. 175c593

    23. A841251

    24. 1-(7,8-dimethoxy-1,3 Dihydro-2h-3-benzazepin-2-on-3-yl)-3-chloropropane

    25. 1-(7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-on-3-yl)-3-chloropropane

    26. 1-(7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-on3-yl)-3-chloro-propane

    27. 3-(3-chloropropyl)-7,8-dimetho?xy-1,3-dihydro-2h-3-benzazepin?-2-one

    28. 3-(3-chloropropyl)-7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-one

    29. 1-(7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-on-3-yl) -3-chloro Propane

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 295.76 g/mol
    Molecular Formula C15H18ClNO3
    XLogP32.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count5
    Exact Mass295.0975211 g/mol
    Monoisotopic Mass295.0975211 g/mol
    Topological Polar Surface Area38.8 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity361
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1