1,6,7,8,9,10-Hexahydro-6,10-methano-2H-pyrazino(2,3-H)(3)benzazepin-2-one
Basic information
- CAS
357424-21-6- Standard SMILES
O=c1cnc2cc3c(cc2[nH]1)[C@@H]1CNC[C@H]3C1- InChIKey
GKJIHIDMYKLTHW-SFYZADRCSA-N- Molecular formula
- C13H13N3O
- Average molar mass
- 227.26 g/mol
- Monoisotopic mass
- 227.10586205
Names & identifiers
- Preferred name
- 1,6,7,8,9,10-Hexahydro-6,10-methano-2H-pyrazino(2,3-H)(3)benzazepin-2-one
- IUPAC
- (1R,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),7,10-tetraen-6-one
- English name
- Hydroxy Varenicline
- Molecular formula
- C13H13N3O
- Molecular weight
- 227.26
Names & synonyms
Varenicline metabolite M3bHydroxy varenicline, (+)-10AHF7CQQ6DKH82FXZ871,6,7,8,9,10-Hexahydro-6,10-methano-2H-pyrazino(2,3-H)(3)benzazepin-2-one6,10-Methano-2H-pyrazino(2,3-H)(3)benzazepin-2-one, 1,6,7,8,9,10-hexahydro-6,10-Methano-2H-pyrazino(2,3-H)(3)benzazepin-2-one, 1,6,7,8,9,10-hexahydro-, (+)-357424-81-8Varenicline Impurity 17UNII-10AHF7CQQ6UNII-DKH82FXZ87(6S,10R)-1,6,7,8,9,10-hexahydro-2H-6,10-methanoazepino[4,5-g]quinoxalin-2-one
Show more names
Hydroxy VareniclineVarenicline Hydroxy Impurity1,6,7,8,9,10-Hexahydro-2H-6,10-methanoazepino[4,5-g]quinoxalin-2-one1,6,7,8,9,10-Hexahydro-6,10-methano-2H-pyrazino[2,3-h][3]benzazepin-2-one6,10-Methano-2H-pyrazino[2,3-h][3]benzazepin-2-one, 1,6,7,8,9,10-hexahydro-
Database identifiers
- CAS
357424-21-6、357424-81-8- PubChem CID
- 29982201
- UNII
- 10AHF7CQQ6、DKH82FXZ87
- Nikkaji
- J3.134.665G
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 53.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 381
Physicochemical properties
- Melting point
- 292 · 292-294°C
- storage temp.
- Refrigerator
- solubility
- Aqueous Acid (Slightly), DMF (Slightly)
- form
- Solid
- color
- Pale Yellow to Light Yellow
- FDA UNII
- 82 FXZ87 · DKH82FXZ87
Chemistry & industry
Applications
UsesA metabolite of Varenicline. Metabolite M3b.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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