Basic information
- Standard SMILES
C[C@H]1Cc2c(Cl)cccc2[C@H]2C(=O)N(Cc3ccccc3)C[C@@]21C- InChIKey
KISRYPCKMLYVOT-ONTRVFCTSA-N- Molecular formula
- C21H22ClNO
- Average molar mass
- 339.9 g/mol
Names & identifiers
- Preferred name
- (3aR*,4S*,9bR*)-2-benzyl-6-chloro-3a,4-dimethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-1-one
- IUPAC
- (3aR,4S,9bR)-2-benzyl-6-chloro-3a,4-dimethyl-3,4,5,9b-tetrahydrobenzo[g]isoindol-1-one
Names & synonyms
SCHEMBL12100077KISRYPCKMLYVOT-ONTRVFCTSA-N(3aR*,4S*,9bR*)-2-benzyl-6-chloro-3a,4-dimethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-1-one
Database identifiers
- PubChem CID
- 70664804
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 488
Related reactions
2 records
Compound notes
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