rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-2-[(2-fluorophenyl)methyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-2-[(2-fluorophenyl)methyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-2-[(2-fluorophenyl)methyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-3594 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-2-[(2-fluorophenyl)methyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 577.72 |
| Molecular Formula: | C32 H36 F N3 O4 S |
| Smiles: | CC1CCCC(C1C)NC(C1[C@@]23C=C[C@@H]([C@H](C(Nc4cccc(c4)SC)=O)[C@@H]2C(N1Cc1ccccc1F)=O)O3)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.7707 |
| logD: | 4.7682 |
| logSw: | -4.5838 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 72.187 |
| InChI Key: | ONJBGMXAENCOBB-WZVQSUQGSA-N |