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Chemistry

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Also known as: 123040-16-4, Azasetron hcl, 123040-69-7, Serotone, Y-25130 hydrochloride, Azasetron (hydrochloride)

Molecular Formula

C₁₇H₂₁Cl₂N₃O₃

Molecular Weight

386.3 g/mol

InChI Key

DBMKBKPJYAHLQP-UHFFFAOYSA-N

FDA UNII

2BSS7XL60S

1 2D Structure

Azasetron Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;hydrochloride

2.1.2 InChI

InChI=1S/C17H20ClN3O3.ClH/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);1H

2.1.3 InChI Key

DBMKBKPJYAHLQP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4.Cl

2.2 Other Identifiers

2.2.1 UNII

2BSS7XL60S

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Azasetron

2. Azasetron, (+-)-isomer

3. N-(1-azabicyclo(2.2.2)oct-3-yl)-6-chloro-4-methyl-3-oxo-3,4 -dihydro-2h-1,4-benzoxazine-8-carboxamide Hydrochloride

4. Y 25130

5. Y-25130

2.3.2 Depositor-Supplied Synonyms

1. 123040-16-4

2. Azasetron Hcl

3. 123040-69-7

4. Serotone

5. Y-25130 Hydrochloride

6. Azasetron (hydrochloride)

7. 141922-90-9

8. Azasetron Hydrochloride [jan]

9. (-)-azasetron Hydrochloride

10. 2bss7xl60s

11. 123040-93-7

12. Y-25130 Hcl

13. N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;hydrochloride

14. Azasetronhydrochloride

15. 123040-96-0

16. 2h-1,4-benzoxazine-8-carboxamide, N-1-azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-, Hydrochloride (1:1)

17. 6-chloro-4-methyl-3-oxo-n-(quinuclidin-3-yl)-3,4-dihydro-2h-benzo[b][1,4]oxazine-8-carboxamide Hydrochloride

18. Azasetron Hydrochloride (jan)

19. Y-25130

20. Smr000466285

21. Unii-2bss7xl60s

22. Y 25130

23. Serotone (tn)

24. Azasetron Hydrochlorid

25. Nazasetron Hydrochloride

26. (+)-azasetron Hydrochloride

27. Azastron Hydrochloride ,(s)

28. 2h-1,4-benzoxazine-8-carboxamide, N-1-azabicyclo(2.2.2)oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-, Monohydrochloride

29. Azasetron-[d3] Hydrochloride

30. Mls000758245

31. Mls001424223

32. Mls006011207

33. Schembl442156

34. Chembl4303332

35. Chebi:31246

36. Dtxsid00924358

37. Azasetron-[13c,d3] Hydrochloride

38. Amy33416

39. Bcp12756

40. Ex-a5779

41. Hy-b0068

42. Yea04016

43. Azasetron Hydrochloride [mi]

44. Mfcd00209913

45. S2106

46. Akos005766024

47. Akos015914040

48. Ac-6811

49. Azasetron Hydrochloride [mart.]

50. Ccg-101059

51. Ccg-268475

52. Nc00309

53. Azasetron Hydrochloride [who-dd]

54. 123040-94-8

55. 2h-1,4-benzoxazine-8-carboxamide, 3,4-dihydro-n-1-azabicyclo(2.2.2)oct-3-yl-6-chloro-4-methyl-3-oxo-, Monohydrochloride

56. 477243-03-1

57. As-75079

58. N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide Hydrochloride

59. Arazasetron Hydrochloride, (+/-)-

60. Ft-0602906

61. Ft-0662373

62. Ft-0688447

63. Ft-0689462

64. 2-(4-chlorophenoxy)pyridine-3-carbonylchloride

65. D01613

66. 040a164

67. A805009

68. Sr-01000597808

69. J-004884

70. J-004885

71. J-519607

72. Sr-01000597808-1

73. Q27254532

74. 4-([4-(4-methyloxy-phenyl)-piperazin-1-yl]-phenyl)-carbamicacidphenylester

75. (+)-6-chloro-4-methyl-3-oxo-3,4-dihydro-2h-benzo[1,4]oxazine-8-carboxylic Acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide Hydrochloride

76. (-)-6-chloro-4-methyl-3-oxo-3,4-dihydro-2h-benzo[1,4]oxazine-8-carboxylic Acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide Hydrochloride

77. 6-chloro-3,4-dihydro-4-methyl-3-oxo-n-(3-quinuclidinyl)-2h-1,4-benzoxazine-8-carboxamide Hydrochloride

78. 6-chloro-4-methyl-3-oxo-3,4-dihydro-2h-benzo[1,4]oxazine-8-carboxylic Acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide Hydrochloride

79. N-(1-azabicyclo[2.2.2]oct-3-yl)-6-chloro-4-methyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazine-8-carboxamide Hydrochloride

80. N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloranyl-4-methyl-3-oxidanylidene-1,4-benzoxazine-8-carboxamide Hydrochloride

81. N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazine-8-carboximidic Acid--hydrogen Chloride (1/1)

82. N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-4-methyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazine-8-carboxamide Hydrochloride

83. N-1-azabicyclo[2.2.2]-oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-2h-1,4-benzoxazine-8-carboxamide Hydrochloride

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₁Cl₂N₃O₃
Molecular Weight	386.3 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	385.0959969 g/mol
Monoisotopic Mass	385.0959969 g/mol
Topological Polar Surface Area	61.9 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	523
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	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Serotonin Antagonists

Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or SEROTONIN RECEPTOR AGONISTS. (See all compounds classified as Serotonin Antagonists.)

Antiemetics

Drugs used to prevent NAUSEA or VOMITING. (See all compounds classified as Antiemetics.)

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