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    BUILDING BLOCK

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    Chemistry

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    Also known as: 1021298-68-9, 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzonitrile, 2-fluoro-5-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]benzonitrile, Mfcd28133450, 2-fluoro-5-[(4-oxo-3h-phthalazin-1-yl)methyl]benzonitrile, Schembl2473519
    Molecular Formula
    C16H10FN3O
    Molecular Weight
    279.27  g/mol
    InChI Key
    LCPWJQRZOHAMOZ-UHFFFAOYSA-N
    CAS 1021298-68-9
    1 2D Structure

    CAS 1021298-68-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzonitrile
    2.1.2 InChI
    InChI=1S/C16H10FN3O/c17-14-6-5-10(7-11(14)9-18)8-15-12-3-1-2-4-13(12)16(21)20-19-15/h1-7H,8H2,(H,20,21)
    2.1.3 InChI Key
    LCPWJQRZOHAMOZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC(=C(C=C3)F)C#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1021298-68-9

    2. 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzonitrile

    3. 2-fluoro-5-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]benzonitrile

    4. Mfcd28133450

    5. 2-fluoro-5-[(4-oxo-3h-phthalazin-1-yl)methyl]benzonitrile

    6. Schembl2473519

    7. Dtxsid701169355

    8. Amy36892

    9. Akos027253282

    10. Zinc139835897

    11. Ac-29314

    12. Ds-10313

    13. Sy047477

    14. Cs-0143439

    15. A896894

    16. 5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzonitrile

    2.3 Create Date
    2008-06-16
    3 Chemical and Physical Properties
    Molecular Weight 279.27 g/mol
    Molecular Formula C16H10FN3O
    XLogP32.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass279.08079011 g/mol
    Monoisotopic Mass279.08079011 g/mol
    Topological Polar Surface Area65.2 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity495
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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