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Chemistry

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Also known as: Nazasetron, 123040-69-7, Azasetron [inn], 123039-99-6, 77hc7urr9z, N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
Molecular Formula
C17H20ClN3O3
Molecular Weight
349.8  g/mol
InChI Key
WUKZPHOXUVCQOR-UHFFFAOYSA-N
FDA UNII
77HC7URR9Z

Azasetron
1 2D Structure

Azasetron

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
2.1.2 InChI
InChI=1S/C17H20ClN3O3/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)
2.1.3 InChI Key
WUKZPHOXUVCQOR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4
2.2 Other Identifiers
2.2.1 UNII
77HC7URR9Z
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Azasetron, (+-)-isomer

2. 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

3. Y 25130

4. Y-25130

2.3.2 Depositor-Supplied Synonyms

1. Nazasetron

2. 123040-69-7

3. Azasetron [inn]

4. 123039-99-6

5. 77hc7urr9z

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

7. Azasetron (inn)

8. Ncgc00024563-02

9. Y-25130

10. Dsstox_cid_25651

11. Dsstox_rid_81029

12. Dsstox_gsid_45651

13. 2h-1,4-benzoxazine-8-carboxamide, N-1-azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-

14. Cas-123040-69-7

15. Seroton

16. (r)-azasetron

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

18. Azasetron [mi]

19. Biomol-nt_000105

20. Unii-77hc7urr9z

21. Azasetron [who-dd]

22. Schembl17190

23. Bpbio1_001397

24. Gtpl2285

25. Chembl1598608

26. Dtxsid7045651

27. Schembl13186328

28. Arazasetron, (+/-)-

29. Chebi:91712

30. Tox21 110906

31. Tox21_110906

32. Akos015964402

33. Tox21_110906_1

34. Sb18701

35. (+-)-6-chloro-3,4-dihydro-4-methyl-3-oxo-n-3-quinuclidinyl-2h-1,4-benzoxazine-8-carboxamide

36. (- )-6-chloro-3,4-dihydro-4-methyl-3-oxo-n-3-quinuclidinyl-2h-1,4-benzoxazine-8-carboxamide

37. Ncgc00024563-03

38. Ncgc00024563-04

39. Ncgc00024563-05

40. D07481

41. Ab00640014_08

42. 040a697

43. Q4832285

44. Brd-a44133049-001-01-5

45. Brd-a68360487-003-01-0

46. 6-chloro-3,4-dihydro-4-methyl-3-oxo-n-(3-quinuclidinyl)-2h-1,4-benzoxazine-8-carboxamide

47. 6-chloro-3,4-dihyro-4-methyl-3-oxo-n-(3-quinuclidinyl)-2h-1,4-benzoxazine-8-carboxamide

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

49. (+/-)-6-chloro-3,4-dihydro-4-methyl-3-oxo-n-3-quinuclidinyl-2h-1,4-benzoxazine-8-carboxamide

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

2.4 Create Date
2005-03-25
3 Chemical and Physical Properties
Molecular Weight 349.8 g/mol
Molecular Formula C17H20ClN3O3
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass349.1193192 g/mol
Monoisotopic Mass349.1193192 g/mol
Topological Polar Surface Area61.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity523
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Antiemetics

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


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.)


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