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    BUILDING BLOCK

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    Chemistry

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    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
    CAS 1985607-70-2
    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

    BUILDING BLOCK

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