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    Chemistry

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    Also known as: 1187020-80-9, Lumateperone (tosylate), Iti-007 tosylate, Iti 007, Lumateperone tosylate [usan], Jie88n006o
    Molecular Formula
    C31H36FN3O4S
    Molecular Weight
    565.7  g/mol
    InChI Key
    LHAPOGAFBLSJJQ-GUTACTQSSA-N
    FDA UNII
    JIE88N006O
    Lumateperone Tosylate
    1 2D Structure

    Lumateperone Tosylate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid
    2.1.2 InChI
    InChI=1S/C24H28FN3O.C7H8O3S/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3;2-5H,1H3,(H,8,9,10)/t20-,21-;/m0./s1
    2.1.3 InChI Key
    LHAPOGAFBLSJJQ-GUTACTQSSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCN2C3CCN(CC3C4=C2C1=CC=C4)CCCC(=O)C5=CC=C(C=C5)F
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCN2[C@H]3CCN(C[C@H]3C4=C2C1=CC=C4)CCCC(=O)C5=CC=C(C=C5)F
    2.2 Other Identifiers
    2.2.1 UNII
    JIE88N006O
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Iti-007

    2. Iti-722

    3. Lumateperone

    2.3.2 Depositor-Supplied Synonyms

    1. 1187020-80-9

    2. Lumateperone (tosylate)

    3. Iti-007 Tosylate

    4. Iti 007

    5. Lumateperone Tosylate [usan]

    6. Jie88n006o

    7. 1-(4-fluorophenyl)-4-[(10r,15s)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic Acid

    8. Lumateperone Tosylate (usan)

    9. Lumateperone(iti-007)

    10. Caplyta

    11. Chembl3233142

    12. Unii-jie88n006o

    13. Caplyta (tn)

    14. Schembl1769664

    15. Iti-007iti-007

    16. Dtxsid701026210

    17. Lumateperone Tosylate [who-dd]

    18. Cs-5540

    19. Ac-36919

    20. Bl167386

    21. Hy-19733

    22. Lumateperone Tosylate [orange Book]

    23. D11170

    24. A858354

    25. Q27281520

    26. 1-(4-fluoro-phenyl)-4-((6br,10as)-3-methyl-2,3,6b,9,10,10a-hexahydro-1h,7h-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-yl)-butan-1-one Tosylate Salt

    27. 1-(4-fluorophenyl)-4-((6br,10as)-3-methyl-2,3,6b,7,10,10a-hexahydro-1h-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(9h)-yl)butan-1-one 4-methylbenzenesulfonate

    28. 1-(4-fluorophenyl)-4-((6br,10as)-3-methyl-2,3,6b,9,10,10a-hexahydro-1h-pyrido(3',4':4,5)pyrrolo(1,2,3-de)quinoxalin-8(7h)-yl)butan-1-one 4-methylbenzenesulfonate (1:1)

    29. 1-(4-fluorophenyl)-4-[(6br,10as)-2,3,6b,9,10,10a-hexahydro-3-methyl-1h-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7h)-yl]-1-butanone 4-methylbenzenesulfonate

    30. 1-butanone, 1-(4-fluorophenyl)-4-((6br,10as)-2,3,6b,9,10,10a-hexahydro-3-methyl-1h-pyrido(3',4':4,5)pyrrolo(1,2,3-de)quinoxalin-8(7h)-yl)-, 4-methylbenzenesulfonate (1:1)

    2.3.3 Other Synonyms

    1. Iti-722

    2. 313368-91-1

    3. Lumateperone

    4. 70bsq12069

    2.4 Create Date
    2009-11-02
    3 Chemical and Physical Properties
    Molecular Weight 565.7 g/mol
    Molecular Formula C31H36FN3O4S
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count6
    Exact Mass565.24105597 g/mol
    Monoisotopic Mass565.24105597 g/mol
    Topological Polar Surface Area89.5 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity799
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

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    03-Jun-2021
    23-Aug-2022
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