rel-(3aR,6S,7R,7aS)-N~7~-(3-chloro-4-fluorophenyl)-N~3~-(2,3-dimethylcyclohexyl)-2-[3-(4-ethylpiperazin-1-yl)propyl]-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~-(3-chloro-4-fluorophenyl)-N~3~-(2,3-dimethylcyclohexyl)-2-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-N~7~-(3-chloro-4-fluorophenyl)-N~3~-(2,3-dimethylcyclohexyl)-2-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-3733 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~7~-(3-chloro-4-fluorophenyl)-N~3~-(2,3-dimethylcyclohexyl)-2-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 630.2 |
| Molecular Formula: | C33 H45 Cl F N5 O4 |
| Smiles: | CCN1CCN(CCCN2C(C(NC3CCCC(C)C3C)=O)[C@@]34C=C[C@@H]([C@H](C(Nc5ccc(c(c5)[Cl])F)=O)[C@@H]3C2=O)O4)CC1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.2073 |
| logD: | 3.2073 |
| logSw: | -3.6832 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 79.685 |
| InChI Key: | YXUPYOICHVILSX-IBMNDRQXSA-N |