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Chemistry

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Also known as: (r)-azasetron besylate, Uxp39eq477, 2025360-91-0, 2h-1,4-benzoxazine-8-carboxamide, n-(3r)-1-azabicyclo(2.2.2)oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-, benzenesulfonate (1:1), Arazasetron besylate, Unii-uxp39eq477
Molecular Formula
C23H26ClN3O6S
Molecular Weight
508.0  g/mol
InChI Key
GFVBDLIBPSGFDL-ZOWNYOTGSA-N
FDA UNII
UXP39EQ477

R-Azasetron Besylate
1 2D Structure

R-Azasetron Besylate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;benzenesulfonic acid
2.1.2 InChI
InChI=1S/C17H20ClN3O3.C6H6O3S/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;7-10(8,9)6-4-2-1-3-5-6/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);1-5H,(H,7,8,9)/t13-;/m0./s1
2.1.3 InChI Key
GFVBDLIBPSGFDL-ZOWNYOTGSA-N
2.1.4 Canonical SMILES
CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4.C1=CC=C(C=C1)S(=O)(=O)O
2.1.5 Isomeric SMILES
CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)N[C@H]3CN4CCC3CC4.C1=CC=C(C=C1)S(=O)(=O)O
2.2 Other Identifiers
2.2.1 UNII
UXP39EQ477
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Sens-401

2.3.2 Depositor-Supplied Synonyms

1. (r)-azasetron Besylate

2. Uxp39eq477

3. 2025360-91-0

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

5. Arazasetron Besylate

6. Unii-uxp39eq477

2.4 Create Date
2017-11-26
3 Chemical and Physical Properties
Molecular Weight 508.0 g/mol
Molecular Formula C23H26ClN3O6S
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass507.1230844 g/mol
Monoisotopic Mass507.1230844 g/mol
Topological Polar Surface Area125 Ų
Heavy Atom Count34
Formal Charge0
Complexity707
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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