rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[(4-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~-cyclohexyl-2-[(4-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~-cyclohexyl-2-[(4-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: | C073-4854 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[(4-fluorophenyl)methyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 549.66 |
| Molecular Formula: | C30 H32 F N3 O4 S |
| Smiles: | CSc1cccc(c1)NC([C@@H]1[C@@H]2C(N(Cc3ccc(cc3)F)C(C(NC3CCCCC3)=O)[C@@]23C=C[C@@H]1O3)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.3324 |
| logD: | 4.3299 |
| logSw: | -4.4021 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 71.797 |
| InChI Key: | YORHRNXUIIYCMK-YJLXJHRQSA-N |