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    BUILDING BLOCK

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    Chemistry

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    Also known as: 1206102-11-5, (4r,12as)-7-(benzyloxy)-n-(2,4-difluorobenzyl)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-[1,3]oxazino[3,2-d]pyrido[1,2-a]pyrazine-9-carboxamide, Dolutegravir o-benzyl impurity, Sj4gz8739l, (3s,7r)-n-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide, (4r,12as)-7-(benzyloxy)-n-(2,4-difluorobenzyl)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide
    Molecular Formula
    C27H25F2N3O5
    Molecular Weight
    509.5  g/mol
    InChI Key
    RWEIORQEUUWOLH-ZHRRBRCNSA-N
    FDA UNII
    SJ4GZ8739L
    CAS 1206102-11-5
    1 2D Structure

    CAS 1206102-11-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,7R)-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
    2.1.2 InChI
    InChI=1S/C27H25F2N3O5/c1-16-9-10-36-22-14-31-13-20(26(34)30-12-18-7-8-19(28)11-21(18)29)24(33)25(23(31)27(35)32(16)22)37-15-17-5-3-2-4-6-17/h2-8,11,13,16,22H,9-10,12,14-15H2,1H3,(H,30,34)/t16-,22+/m1/s1
    2.1.3 InChI Key
    RWEIORQEUUWOLH-ZHRRBRCNSA-N
    2.1.4 Canonical SMILES
    CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)OCC5=CC=CC=C5
    2.1.5 Isomeric SMILES
    C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)OCC5=CC=CC=C5
    2.2 Other Identifiers
    2.2.1 UNII
    SJ4GZ8739L
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1206102-11-5

    2. (4r,12as)-7-(benzyloxy)-n-(2,4-difluorobenzyl)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-[1,3]oxazino[3,2-d]pyrido[1,2-a]pyrazine-9-carboxamide

    3. Dolutegravir O-benzyl Impurity

    4. Sj4gz8739l

    5. (3s,7r)-n-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

    6. (4r,12as)-7-(benzyloxy)-n-(2,4-difluorobenzyl)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide

    7. (4r,12as)-n-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-4-methyl-6,8-dioxo-7-(phenylmethoxy)-2h-pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide

    8. 2h-pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide, N-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-4-methyl-6,8-dioxo-7-(phenylmethoxy)-, (4r,12as)-

    9. (4r,12as)-n-[(2,4-difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-4-methyl-6,8-dioxo-7-(phenylmethoxy)-2h-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide

    10. (4r,12as)-n-(2,4-difluorobenzyl)-7-benzylhydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide

    11. Unii-sj4gz8739l

    12. (4r,12as)-n-[(2,4-difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-4-methyl-6,8-dioxo-7-(phenylmethox

    13. Schembl2302444

    14. Mfcd22741602

    15. Akos027323537

    16. Zinc118591738

    17. Ac-28372

    18. Ds-11349

    19. Cs-0158235

    20. F11519

    21. A852332

    22. (4r,12as)-7-(benzyloxy)-n-(2,4-difluorobenzyl)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-

    23. (4r,12as)-n-(2,4-difluorobenzyl)-7-benzylhydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-pyrido[1',2'

    24. (4r,9as)-5-benzyloxy-n-(2,4-difluorobenzyl)-3,4,6,9,9a,10-hexahydro-4-methyl-6,10-dioxo-2h-1-oxa-4a,8a-diazaanthracene-7-carboxamide

    2.4 Create Date
    2012-11-05
    3 Chemical and Physical Properties
    Molecular Weight 509.5 g/mol
    Molecular Formula C27H25F2N3O5
    XLogP33.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area88.2
    Heavy Atom Count37
    Formal Charge0
    Complexity979
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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