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    CAS 1985607-70-2

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    CAS 1985607-70-2
    Also known as: 1370250-39-7, 1985607-70-2, 11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione, Schembl16587505, (r)-7-(benzyloxy)- 3,4,12,12a-tetrahydro- 1h-[1,4]oxazino[3,4- c]pyrido[2,1-f][1,2,4]- triazine-6,8-dione, Amy16545
    Molecular Formula
    C17H17N3O4
    Molecular Weight
    327.33  g/mol
    InChI Key
    HJTRSKVIYMCKJU-UHFFFAOYSA-N
    1 2D Structure

    CAS 1985607-70-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
    2.1.2 InChI
    InChI=1S/C17H17N3O4/c21-13-6-7-20-15(16(13)24-10-12-4-2-1-3-5-12)17(22)19-8-9-23-11-14(19)18-20/h1-7,14,18H,8-11H2
    2.1.3 InChI Key
    HJTRSKVIYMCKJU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1COCC2N1C(=O)C3=C(C(=O)C=CN3N2)OCC4=CC=CC=C4
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1370250-39-7

    2. 1985607-70-2

    3. 11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

    4. Schembl16587505

    5. (r)-7-(benzyloxy)- 3,4,12,12a-tetrahydro- 1h-[1,4]oxazino[3,4- C]pyrido[2,1-f][1,2,4]- Triazine-6,8-dione

    6. Amy16545

    7. Vec25039

    8. Zb0155

    9. Akos037651077

    10. Ac-31353

    11. Cs-15826

    12. Cs-0047614

    13. F53718

    14. 1h-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione,3,4,12,12a-tetrahydro-7-(phenylmethoxy)-

    2.3 Create Date
    2016-02-23
    3 Chemical and Physical Properties
    Molecular Weight 327.33 g/mol
    Molecular Formula C17H17N3O4
    XLogP31
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass327.12190603 g/mol
    Monoisotopic Mass327.12190603 g/mol
    Topological Polar Surface Area71.1 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity595
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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