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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

    API Reference Price

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    03-Jun-2021
    26-Aug-2023
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