1 2D Structure

2D Structure

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 Formula	C₂₃H₂₆ClN₃O₆S
Molecular Weight	508.0 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	507.1230844 g/mol
Monoisotopic Mass	507.1230844 g/mol
Topological Polar Surface Area	125 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	707
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

(R)-Azasetron Besylate

(R)-Azasetron besylate

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