rel-(3aR,6S,7R,7aS)-2-[2-(cyclohex-1-en-1-yl)ethyl]-N~3~-cyclohexyl-N~7~-(4-fluorophenyl)-6-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-2-[2-(cyclohex-1-en-1-yl)ethyl]-N~3~-cyclohexyl-N~7~-(4-fluorophenyl)-6-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-2-[2-(cyclohex-1-en-1-yl)ethyl]-N~3~-cyclohexyl-N~7~-(4-fluorophenyl)-6-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | K784-3116 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-[2-(cyclohex-1-en-1-yl)ethyl]-N~3~-cyclohexyl-N~7~-(4-fluorophenyl)-6-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 535.66 |
| Molecular Formula: | C31 H38 F N3 O4 |
| Smiles: | C[C@]12C=C[C@@]3(C(C(NC4CCCCC4)=O)N(CCC4CCCCC=4)C([C@H]3[C@H]1C(Nc1ccc(cc1)F)=O)=O)O2 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.8971 |
| logD: | 4.7629 |
| logSw: | -4.5244 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 71.265 |
| InChI Key: | KCEODKTXJVRTDR-MVRJTZCKSA-N |