rel-(5aR,8aR)-1-benzyl-7-[(4-bromo-2-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Chemical Structure Depiction of
rel-(5aR,8aR)-1-benzyl-7-[(4-bromo-2-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
rel-(5aR,8aR)-1-benzyl-7-[(4-bromo-2-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Compound characteristics
| Compound ID: | SB66-1059 |
| Compound Name: | rel-(5aR,8aR)-1-benzyl-7-[(4-bromo-2-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one |
| Molecular Weight: | 431.35 |
| Molecular Formula: | C22 H24 Br F N2 O |
| Smiles: | C1CC(N(Cc2ccccc2)[C@H]2CN(Cc3ccc(cc3F)[Br])C[C@H]2C1)=O |
| Stereo: | RELATIVE |
| logP: | 4.2712 |
| logD: | 4.2101 |
| logSw: | -4.3275 |
| Hydrogen bond acceptors count: | 3 |
| Polar surface area: | 20.2687 |
| InChI Key: | XQQYTNDWOMEQOH-GHTZIAJQSA-N |