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Basic information
- Standard SMILES
Cc1cc([C@H]2CN3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO2)c(C)c(C#N)c1F- InChIKey
KRDXJBWLCGVWKG-CRAIPNDOSA-N- Molecular formula
- C21H28FN3O3
- Average molar mass
- 389.5 g/mol
Names & identifiers
- Preferred name
- (3S,9aR)-tert-butyl 3-(3-cyano-4-fluoro-2,5-dimethylphenyl)hexahydropyrazino[2,1-c][1,4]oxazine-8(1H)-carboxylate
- IUPAC
- tert-butyl (3S,9aR)-3-(3-cyano-4-fluoro-2,5-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
Names & synonyms
SCHEMBL15036917KRDXJBWLCGVWKG-CRAIPNDOSA-N(3S,9aR)-tert-butyl 3-(3-cyano-4-fluoro-2,5-dimethylphenyl)hexahydropyrazino[2,1-c][1,4]oxazine-8(1H)-carboxylate
Database identifiers
- PubChem CID
- 89633503
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 65.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 628
Related reactions
1 records
Compound notes
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