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    Technical details about UNII-0S6B72E3LK, learn more about the structure, uses, toxicity, action, side effects and more

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    UNII-0S6B72E3LK

    FINISHED DOSAGE FORMULATIONS

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    2D Structure
    Also known as: 0s6b72e3lk, 4h-pyrido(1,2-a)pyrimidin-4-one, 3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-2-methyl-, (2r,3r)-2,3-dihydroxybutanedioate (1:1), 666179-92-6, Unii-0s6b72e3lk, Schembl6703479, Q27237182
    Molecular Formula
    C27H33FN4O8
    Molecular Weight
    560.6  g/mol
    InChI Key
    KSWIOGDSXUFKOC-LREBCSMRSA-N
    FDA UNII
    0S6B72E3LK
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3R)-2,3-dihydroxybutanedioic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
    2.1.2 InChI
    InChI=1S/C23H27FN4O2.C4H6O6/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22;5-1(3(7)8)2(6)4(9)10/h5-6,14,16H,2-4,7-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
    2.1.3 InChI Key
    KSWIOGDSXUFKOC-LREBCSMRSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F.C(C(C(=O)O)O)(C(=O)O)O
    2.1.5 Isomeric SMILES
    CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    0S6B72E3LK
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 0s6b72e3lk

    2. 4h-pyrido(1,2-a)pyrimidin-4-one, 3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-2-methyl-, (2r,3r)-2,3-dihydroxybutanedioate (1:1)

    3. 666179-92-6

    4. Unii-0s6b72e3lk

    5. Schembl6703479

    6. Q27237182

    2.4 Create Date
    2012-12-01
    3 Chemical and Physical Properties
    Molecular Weight 560.6 g/mol
    Molecular Formula C27H33FN4O8
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count7
    Exact Mass560.22824219 g/mol
    Monoisotopic Mass560.22824219 g/mol
    Topological Polar Surface Area177 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity865
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2