DSSTox_CID_31392

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Also known as: Cestex, 98123-83-2, Epsiprantel, (+)-, Epsiprantel, (-)-, Brl 38705, 0c1spq0fsr

Molecular Formula

C₂₀H₂₆N₂O₂

Molecular Weight

326.4 g/mol

InChI Key

LGUDKOQUWIHXOV-UHFFFAOYSA-N

FDA UNII

WUC74DW9SN

1 2D Structure

DSSTox_CID_31392

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(cyclohexanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one

2.1.2 InChI

InChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2

2.1.3 InChI Key

LGUDKOQUWIHXOV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCCN3C(=O)C2

2.2 Other Identifiers

2.2.1 UNII

WUC74DW9SN

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Brl 38705

2. Brl-38705

3. Epsiprantel, (+)-isomer

4. Epsiprantel, (-)-isomer

2.3.2 Depositor-Supplied Synonyms

1. Cestex

2. 98123-83-2

3. Epsiprantel, (+)-

4. Epsiprantel, (-)-

5. Brl 38705

6. 0c1spq0fsr

7. Wuc74dw9sn

8. Ju2x6k5bl3

9. Brl38705

10. Epsiprantel (inn)

11. Brl-38705

12. Epsiprantel [inn]

13. (+-)-2-(cyclohexylcarbonyl)-2,3,6,7,8,12b-hexahydropyrazino(2,1-a)(2)benzazepin-4(1h)-one

14. Pyrazino[2,1-a][2]benzazepin-4(1h)-one, 2-(cyclohexylcarbonyl)-2,3,6,7,8,12b-hexahydro-

15. Brl38705;brl-38705;brl 38705

16. Epsiprantelum

17. (+)-2-(cyclohexylcarbonyl)-2,3,6,7,8,12b-hexahydropyrazino(2,1-a)(2)benzazepin-4(1h)-one

18. (-)-2-(cyclohexylcarbonyl)-2,3,6,7,8,12b-hexahydropyrazino(2,1-a)(2)benzazepin-4(1h)-one

19. 98123-66-1

20. 98123-67-2

21. Pyrazino(2,1-a)(2)benzazepin-4(1h)-one, 2-(cyclohexylcarbonyl)-2,3,6,7,8,12b-hexahydro-, (+)-

22. Pyrazino(2,1-a)(2)benzazepin-4(1h)-one, 2-(cyclohexylcarbonyl)-2,3,6,7,8,12b-hexahydro-, (-)-

23. Epsiprantelum [latin]

24. Epsiprantel [inn:ban]

25. Unii-0c1spq0fsr

26. Pyrazino(2,1-a)(2)benzazepin-4(1h)-one, 2-(cyclohexylcarbonyl)-2,3,6,7,8,12b-hexahydro-

27. Cestex (tn)

28. Epsiprantel [mi]

29. Unii-wuc74dw9sn

30. Unii-ju2x6k5bl3

31. 2-(cyclohexanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one

32. Dsstox_cid_31392

33. Dsstox_rid_97531

34. Epsiprantel [mart.]

35. Dsstox_gsid_57858

36. Chembl64979

37. Schembl165343

38. Dtxsid3057858

39. Epsiprantel [green Book]

40. Tox21_113678

41. Ncgc00249902-01

42. Cas-98123-83-2

43. D07903

44. Q1347716

45. 2-(cyclohexylcarbonyl)-4-oxo-1,2,3,4,6,7,8,12b-octahydropyrazino[2,1-a][2]benzazepine

46. (+/-)-2-(cyclohexylcarbonyl)-2,3,6,7,8,12b-hexahydropyrazino(2,1-a)(2)benzazepin-4(1h)-one

47. 2-cyclohexylcarbonyl-2,3,6,7,8,12b-hexahydropyrazino(2,1-a)(2)benzazepin-4(1h)-one

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₆N₂O₂
Molecular Weight	326.4 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	326.199428076 g/mol
Monoisotopic Mass	326.199428076 g/mol
Topological Polar Surface Area	40.6 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	486
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1