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    CAS 230615-69-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 230615-69-7, 1-(7,8-diamino-4,5-dihydro-1h-1,5-methanobenzo[d]azepin-3(2h)-yl)-2,2,2-trifluoroethanone, 1-(4,5-diamino-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone, 1-(7,8-diamino-1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-2,2,2-trifluoroethanone, 1-(7,8-diamino-1,2,4,5-tetrahydro-3h-1,5-methanobenzo[d]azepin-3-yl)-2,2,2-trifluoroethan-1-one, Schembl225186
    Molecular Formula
    C13H14F3N3O
    Molecular Weight
    285.26  g/mol
    InChI Key
    LWZYCQINJXEWRC-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(4,5-diamino-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone
    2.1.2 InChI
    InChI=1S/C13H14F3N3O/c14-13(15,16)12(20)19-4-6-1-7(5-19)9-3-11(18)10(17)2-8(6)9/h2-3,6-7H,1,4-5,17-18H2
    2.1.3 InChI Key
    LWZYCQINJXEWRC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1C2CN(CC1C3=CC(=C(C=C23)N)N)C(=O)C(F)(F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 230615-69-7

    2. 1-(7,8-diamino-4,5-dihydro-1h-1,5-methanobenzo[d]azepin-3(2h)-yl)-2,2,2-trifluoroethanone

    3. 1-(4,5-diamino-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone

    4. 1-(7,8-diamino-1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

    5. 1-(7,8-diamino-1,2,4,5-tetrahydro-3h-1,5-methanobenzo[d]azepin-3-yl)-2,2,2-trifluoroethan-1-one

    6. Schembl225186

    7. Dtxsid90470298

    8. Cs-b1545

    9. Akos025402429

    10. Ac-9010

    11. Cs-13064

    12. Ethanone, 1-(7,8-diamino-1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-2,2,2-trifluoro-

    13. Ethanone,1-(7,8-diamino-1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-2,2,2-trifluoro-

    14. Ft-0675065

    15. W-201965

    16. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2 Trifluoro-ethanone

    17. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

    18. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone

    19. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone

    20. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3,5 -trien-10-yl)-2,2,2-trifluoro-ethanone

    21. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

    22. 1-(7,8-diamino-1,2,4,5-tetrahydro-3h-1,5-methano-3-benzazepin-3-yl)-2,2,2-trifluoroethan-1-one

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 285.26 g/mol
    Molecular Formula C13H14F3N3O
    XLogP31.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count0
    Exact Mass285.10889656 g/mol
    Monoisotopic Mass285.10889656 g/mol
    Topological Polar Surface Area72.4 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity390
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1