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    Roginolisib

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    2D Structure
    Also known as: Msc2360844, 1305267-37-1, Ioa244, Ioa-244, 6k8fc2tf54, Msc-2360844
    Molecular Formula
    C26H27FN4O5S
    Molecular Weight
    526.6  g/mol
    InChI Key
    NFHSJYKXENYICE-UHFFFAOYSA-N
    FDA UNII
    6K8FC2TF54
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-ylmethanone
    2.1.2 InChI
    InChI=1S/C26H27FN4O5S/c27-22-3-1-2-20-24-21(17-37(33,34)25(20)22)23(26(32)30-10-14-36-15-11-30)28-31(24)19-6-4-18(5-7-19)16-29-8-12-35-13-9-29/h1-7H,8-17H2
    2.1.3 InChI Key
    NFHSJYKXENYICE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1COCCN1CC2=CC=C(C=C2)N3C4=C(CS(=O)(=O)C5=C4C=CC=C5F)C(=N3)C(=O)N6CCOCC6
    2.2 Other Identifiers
    2.2.1 UNII
    6K8FC2TF54
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Msc2360844

    2. 1305267-37-1

    3. Ioa244

    4. Ioa-244

    5. 6k8fc2tf54

    6. Msc-2360844

    7. [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4h-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-ylmethanone

    8. (6-fluoro-1,4-dihydro-1-(4-(4-morpholinylmethyl)phenyl)-5,5-dioxido(1)benzothiopyrano(4,3-c)pyrazol-3-yl)-4-morpholinylmethanone

    9. [6-fluoro-1,4-dihydro-1-[4-(4-morpholinylmethyl)phenyl]-5,5-dioxido[1]benzothiopyrano[4,3-c]pyrazol-3-yl]-4-morpholinylmethanone

    10. 6-fluoro-1-(4-((morpholin-4-yl)methyl)phenyl)-3-(morpholine-4-carbonyl)-1h,4h-5lambda6-thiochromeno(4,3-c)pyrazole-5,5-dione

    11. 6-fluoro-1-{4-[(morpholin-4-yl)methyl]phenyl}-3-(morpholine-4-carbonyl)-1h,4h-5lambda6-thiochromeno[4,3-c]pyrazole-5,5-dione

    12. Methanone, (6-fluoro-1,4-dihydro-1-(4-(4-morpholinylmethyl)phenyl)-5,5-dioxido(1)benzothiopyrano(4,3-c)pyrazol-3-yl)-4-morpholinyl-

    13. Methanone, [6-fluoro-1,4-dihydro-1-[4-(4-morpholinylmethyl)phenyl]-5,5-dioxido[1]benzothiopyrano[4,3-c]pyrazol-3-yl]-4-morpholinyl-

    14. Unii-6k8fc2tf54

    15. Schembl12849

    16. Chembl3683575

    17. Bdbm169989

    18. Nsc827886

    19. Nsc-827886

    20. Hy-135827

    21. Cs-0114316

    22. Us9073940, 339

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 526.6 g/mol
    Molecular Formula C26H27FN4O5S
    XLogP31.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count4
    Exact Mass526.16861931 g/mol
    Monoisotopic Mass526.16861931 g/mol
    Topological Polar Surface Area102 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity914
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1