rel-(5aR,8aR)-7-(5-chloro-2-methoxybenzoyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Chemical Structure Depiction of
rel-(5aR,8aR)-7-(5-chloro-2-methoxybenzoyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
rel-(5aR,8aR)-7-(5-chloro-2-methoxybenzoyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Compound characteristics
| Compound ID: | SB66-0960 |
| Compound Name: | rel-(5aR,8aR)-7-(5-chloro-2-methoxybenzoyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one |
| Molecular Weight: | 430.91 |
| Molecular Formula: | C23 H24 Cl F N2 O3 |
| Smiles: | COc1ccc(cc1C(N1C[C@H]2CCCC(N(Cc3cccc(c3)F)[C@H]2C1)=O)=O)[Cl] |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.3968 |
| logD: | 3.3968 |
| logSw: | -3.8933 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 40.815 |
| InChI Key: | RKKLAWXOTHWLEG-OXJNMPFZSA-N |