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Chemistry

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Also known as: 359625-79-9, Cyr-101, Min-101, Min-101 free base, 4p31i0m3bf, 2-((1-(2-(4-fluorophenyl)-2-oxoethyl)piperidin-4-yl)methyl)isoindolin-1-one

Molecular Formula

C₂₂H₂₃FN₂O₂

Molecular Weight

366.4 g/mol

InChI Key

RNRYULFRLCBRQS-UHFFFAOYSA-N

FDA UNII

4P31I0M3BF

Roluperidone has been used in trials studying the treatment of Schizophrenia.

1 2D Structure

Roluperidone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

2.1.2 InChI

InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2

2.1.3 InChI Key

RNRYULFRLCBRQS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCC1CN2CC3=CC=CC=C3C2=O)CC(=O)C4=CC=C(C=C4)F

2.2 Other Identifiers

2.2.1 UNII

4P31I0M3BF

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Min-101

2. Roluperidone Hydrochloride

2.3.2 Depositor-Supplied Synonyms

1. 359625-79-9

2. Cyr-101

3. Min-101

4. Min-101 Free Base

5. 4p31i0m3bf

6. 2-((1-(2-(4-fluorophenyl)-2-oxoethyl)piperidin-4-yl)methyl)isoindolin-1-one

7. Roluperidone (usan)

8. Roluperidone [usan]

9. 1h-isoindol-1-one, 2-((1-(2-(4-fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-

10. Unii-4p31i0m3bf

11. Roluperidon

12. 2-((1-(2-(4-fluorophenyl)-2-oxoethyl)piperidin-4-yl)methyl)-2,3-dihydro-1h-isoindol-1-one

13. 2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1h-isoindol-1-one

14. Cyr-101(roluperidone)

15. Roluperidone; Cyr-101

16. Roluperidone [inn]

17. Schembl5252391

18. Chembl4297605

19. Dtxsid10189512

20. Mt-210cyr-101

21. Ex-a3145

22. Mfcd28502826

23. Akos037643756

24. Cs-6971

25. Db13080

26. As-35144

27. Hy-19469

28. Db-086934

29. D11258

30. A1-49962

31. Q25100536

32. 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3h-isoindol-1-one

33. 2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1h-isoindol-1-one; Min-101

34. 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]-4-piperidinyl]methyl]-2,3-dihydro-1h-isoindol-1-one

35. Yt7

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₃FN₂O₂
Molecular Weight	366.4 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	366.17435614 g/mol
Monoisotopic Mass	366.17435614 g/mol
Topological Polar Surface Area	40.6 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	538
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1