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    CAS 230615-70-0

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    CAS 230615-70-0
    Also known as: 230615-70-0, 1-(9,10-dihydro-6h-6,10-methanoazepino[4,5-g]-quinoxalin-8(7h)-yl)-2,2,2-trifluoroethanone, 2,2,2-trifluoro-1-(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl)ethanone, 6,10-methano-6h-pyrazino[2,3-h][3]benzazepine,7,8,9,10-tetrahydro-8-(trifluoroacetyl)-, 6,10-methano-6h-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro-8-(trifluoroacetyl)- (9ci), Schembl224375
    Molecular Formula
    C15H12F3N3O
    Molecular Weight
    307.27  g/mol
    InChI Key
    XDLHBWIAJAKYKF-UHFFFAOYSA-N
    1 2D Structure

    CAS 230615-70-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,2,2-trifluoro-1-(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl)ethanone
    2.1.2 InChI
    InChI=1S/C15H12F3N3O/c16-15(17,18)14(22)21-6-8-3-9(7-21)11-5-13-12(4-10(8)11)19-1-2-20-13/h1-2,4-5,8-9H,3,6-7H2
    2.1.3 InChI Key
    XDLHBWIAJAKYKF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1C2CN(CC1C3=CC4=NC=CN=C4C=C23)C(=O)C(F)(F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 230615-70-0

    2. 1-(9,10-dihydro-6h-6,10-methanoazepino[4,5-g]-quinoxalin-8(7h)-yl)-2,2,2-trifluoroethanone

    3. 2,2,2-trifluoro-1-(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl)ethanone

    4. 6,10-methano-6h-pyrazino[2,3-h][3]benzazepine,7,8,9,10-tetrahydro-8-(trifluoroacetyl)-

    5. 6,10-methano-6h-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro-8-(trifluoroacetyl)- (9ci)

    6. Schembl224375

    7. Dtxsid40467395

    8. Amy19640

    9. Bcp20082

    10. Cs-b0007

    11. Akos016009787

    12. Ac-9009

    13. Cs-14090

    14. C12071

    15. A912723

    16. W-201966

    17. 10-methano-6h-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro-8-(trifluoroacetyl)-

    18. 6,10-methano-6h-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro-8-(trifluoroacetyl)-

    19. 6,10-methano-6h-pyrazino[2,3-h][3]benzazepine,7,8,9,10-tetrahydro-8-(trifluoroacetyl)- (9ci)

    20. 7,8,9,10-tetrahydro-8-(trifluoroacetyl)-6,10-methano-6h-pyrazino[2,3-h][3]benzazepine (n-(trifluoroacetyl)varenicline)

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 307.27 g/mol
    Molecular Formula C15H12F3N3O
    XLogP31.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count0
    Exact Mass307.09324650 g/mol
    Monoisotopic Mass307.09324650 g/mol
    Topological Polar Surface Area46.1 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity441
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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