rel-(6R,7aS)-2-[(2-chlorophenyl)methyl]-N-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
Chemical Structure Depiction of
rel-(6R,7aS)-2-[(2-chlorophenyl)methyl]-N-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
rel-(6R,7aS)-2-[(2-chlorophenyl)methyl]-N-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
Compound characteristics
| Compound ID: | K786-9251 |
| Compound Name: | rel-(6R,7aS)-2-[(2-chlorophenyl)methyl]-N-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide |
| Molecular Weight: | 539.05 |
| Molecular Formula: | C29 H32 Cl F N4 O3 |
| Smiles: | C(CNC(C1[C@@H]2C(N(Cc3ccccc3[Cl])C[C@]23C=C[C@H]1O3)=O)=O)CN1CCN(CC1)c1ccc(cc1)F |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.2313 |
| logD: | 2.6452 |
| logSw: | -3.574 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 56.045 |
| InChI Key: | BLDBSEFIDKRCJK-CLBFAXSBSA-N |