rel-(3aR,6S,7R,7aS)-N~7~-(4-bromophenyl)-2-[2-(2-chlorophenyl)ethyl]-N~3~-cyclohexyl-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~7~-(4-bromophenyl)-2-[2-(2-chlorophenyl)ethyl]-N~3~-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-N~7~-(4-bromophenyl)-2-[2-(2-chlorophenyl)ethyl]-N~3~-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-4573 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~7~-(4-bromophenyl)-2-[2-(2-chlorophenyl)ethyl]-N~3~-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 612.95 |
| Molecular Formula: | C30 H31 Br Cl N3 O4 |
| Smiles: | C1CCC(CC1)NC(C1[C@@]23C=C[C@@H]([C@H](C(Nc4ccc(cc4)[Br])=O)[C@@H]2C(N1CCc1ccccc1[Cl])=O)O3)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.7316 |
| logD: | 5.6414 |
| logSw: | -5.9003 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 71.775 |
| InChI Key: | MZCYLKPWHXCYOY-YJLXJHRQSA-N |