Lumateperone

Synopsis, 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

1 2D Structure

Lumateperone

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 Formula	C₃₁H₃₆FN₃O₄S
Molecular Weight	565.7 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	565.24105597 g/mol
Monoisotopic Mass	565.24105597 g/mol
Topological Polar Surface Area	89.5 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	799
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2