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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Synopsis

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Chemistry

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Also known as: Schembl1023863, Wr85915, Wr 85915, Wr-85915, Y25130

Molecular Formula

C₁₇H₂₁Cl₂N₃O₃

Molecular Weight

386.3 g/mol

InChI Key

DBMKBKPJYAHLQP-ZOWNYOTGSA-N

1 2D Structure

Arazasetron HCl

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;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/t13-;/m0./s1

2.1.3 InChI Key

DBMKBKPJYAHLQP-ZOWNYOTGSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)N[C@H]3CN4CCC3CC4.Cl

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Wr 85915

2. Wr-85915

3. Wr85915

2.2.2 Depositor-Supplied Synonyms

1. Schembl1023863

2. Wr85915

3. Wr 85915

4. Wr-85915

5. Y25130

2.3 Create Date

2012-11-30

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	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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Arazasetron HCl

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