rel-(3aR,6S,7R,7aS)-2-[2-(azepan-1-yl)ethyl]-N~3~-cyclohexyl-1-oxo-N~7~-(4-phenoxyphenyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-2-[2-(azepan-1-yl)ethyl]-N~3~-cyclohexyl-1-oxo-N~7~-(4-phenoxyphenyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-2-[2-(azepan-1-yl)ethyl]-N~3~-cyclohexyl-1-oxo-N~7~-(4-phenoxyphenyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-4520 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-[2-(azepan-1-yl)ethyl]-N~3~-cyclohexyl-1-oxo-N~7~-(4-phenoxyphenyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 612.77 |
| Molecular Formula: | C36 H44 N4 O5 |
| Smiles: | C1CCC(CC1)NC(C1[C@@]23C=C[C@@H]([C@H](C(Nc4ccc(cc4)Oc4ccccc4)=O)[C@@H]2C(N1CCN1CCCCCC1)=O)O3)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.3836 |
| logD: | 4.0742 |
| logSw: | -5.6137 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 82.837 |
| InChI Key: | ZMIWEUNEKDAFCW-WVPVEWQTSA-N |