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Also known as: 168079-32-1, Vpa-985, Way-vpa-985, Lixar, Vpa 985, N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide

Molecular Formula

C₂₇H₂₁ClFN₃O₂

Molecular Weight

473.9 g/mol

InChI Key

PPHTXRNHTVLQED-UHFFFAOYSA-N

FDA UNII

8F5X4B082E

1 2D Structure

Lixivaptan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide

2.1.2 InChI

InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)

2.1.3 InChI Key

PPHTXRNHTVLQED-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53)Cl

2.2 Other Identifiers

2.2.1 UNII

8F5X4B082E

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-fluoro-2-methyl-n-(4-(5h-pyrrolo(2,1-c)-(1,4)benzodiazepin-10-(11h)-ylcarbonyl)-3-chlorophenyl)benzamide

2. Crtx 080

3. Crtx-080

4. Crtx080

5. N-4-(3-chloro-4-(5h-pyrrolo(2,1-c)(1,4)benzodiazepin-10(11h)-ylcarbonyl)phenyl)-5-fluoro-2-methylbenzamide

6. Vpa 985

7. Vpa-985

8. Way Vpa-985

9. Way-vpa-985

2.3.2 Depositor-Supplied Synonyms

1. 168079-32-1

2. Vpa-985

3. Way-vpa-985

4. Lixar

5. Vpa 985

6. N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide

7. Crtx-080

8. Vpa985

9. Chembl49429

10. Crtx 080

11. 8f5x4b082e

12. Lixivaptan [usan:inn]

13. 3'-chloro-5-fluoro-4'-(5h-pyrrolo(2,1-c)(1,4)benzodiazepin-10(11h)-ylcarbonyl)-o-toluanilide

14. Benzamide, N-(3-chloro-4-(5h-pyrrolo(2,1-c)(1,4)benzodiazepin-10(11h)-ylcarbonyl)phenyl)-5-fluoro-2-methyl-

15. Benzamide, N-[3-chloro-4-(5h-pyrrolo[2,1-c][1,4]benzodiazepin-10(11h)-ylcarbonyl)phenyl]-5-fluoro-2-methyl-

16. N-(3-chloro-4-(10,11-dihydro-5h-benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)phenyl)-5-fluoro-2-methylbenzamide

17. Lixivaptan (usan/inn)

18. Way Vpa-985

19. Way-vpa 985

20. Unii-8f5x4b082e

21. Lixivaptan [usan]

22. Lixivaptan [mi]

23. Lixivaptan [inn]

24. Lixivaptan (vpa-985)

25. Lixivaptan [vandf]

26. Lixivaptan [mart.]

27. Lixivaptan [who-dd]

28. Gtpl2238

29. Schembl1649340

30. Dtxsid00168472

31. Hms3747a19

32. Zinc600399

33. Bcp09167

34. Ex-a1129

35. Vpa-985;way-vpa 985

36. Bdbm50065115

37. Mfcd00937905

38. Akos022181388

39. Cs-7512

40. Db06666

41. Ncgc00485402-01

42. Ac-26832

43. Bs-15602

44. Hy-14185

45. Db-064673

46. Ft-0670828

47. D04752

48. L001508

49. 2-chloro-6,7,8,9-tetrahydrobenzocyclohepten-5-one

50. Q6659958

51. 3-chloro-4-(10,11-dihydro-5h-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-ylcarbonyl)-1-(5-fluoro-2-methylphenylcarboxamido)benzene

52. 5-fluoro-2-methyl-n-(4-(5h-pyrrolo(2,1-c)-(1,4)benzodiazepin-10-(11h)-ylcarbonyl)-3-chlorophenyl)benzamide

53. Benzamide, N-(3-chloro-4-(5h-pyrrolo(2,1-c)(1,4)benzodiazepin-10(11h)-ylcarbonyl)phenyl)-5-fluoro-2-methyl-;

54. N-[4-(5h,11h-benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)-3-chloro-phenyl]-5-fluoro-2-methyl-benzamide

55. N-[4-(5h-pyrrolo[2,1-c][1,4]benzodiazepin-10(11h)-ylcarbony)-3-chlorophenyl]-5-fluoro-2-methylbenzamide

56. N-[4-(5h-pyrrolo[2,1-c][1,4]benzodiazepin-10(11h)-ylcarbonyl)-3-chlorophenyl]-5-fluoro-2-methyl-benzamide

57. N-[4-(5h-pyrrolo[2,1-c][1,4]benzodiazepin-10(11h)-ylcarbonyl)-3-chlorophenyl]-5-fluoro-2-methylbenzamide

58. N-[4-(5h-pyrrolo[2,1-c][1,4]benzodiazepin-10(11h)ylcarbonyl)-3-chlorophenyl]-5-fluoro-2-methylbenzamide

59. N-[4-(5h-pyrrolo[2,1-c][1,4]benzodiazepin10(11h)-ylcarbonyl)-3-chlorophenyl]-5-fluoro-2-methylbenzamide

60. N-4-(3-chloro-4-(5h-pyrrolo(2,1-c)(1,4)benzodiazepin-10(11h)-ylcarbonyl)phenyl)-5-fluoro-2-methylbenzamide

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₁ClFN₃O₂
Molecular Weight	473.9 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	473.1306328 g/mol
Monoisotopic Mass	473.1306328 g/mol
Topological Polar Surface Area	54.3 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	753
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