rel-(5aR,8aR)-7-(2,3-dimethoxybenzoyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Chemical Structure Depiction of
rel-(5aR,8aR)-7-(2,3-dimethoxybenzoyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
rel-(5aR,8aR)-7-(2,3-dimethoxybenzoyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Compound characteristics
| Compound ID: | SB66-0944 |
| Compound Name: | rel-(5aR,8aR)-7-(2,3-dimethoxybenzoyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one |
| Molecular Weight: | 426.49 |
| Molecular Formula: | C24 H27 F N2 O4 |
| Smiles: | COc1cccc(C(N2C[C@H]3CCCC(N(Cc4cccc(c4)F)[C@H]3C2)=O)=O)c1OC |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.729 |
| logD: | 2.729 |
| logSw: | -3.1589 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 48.532 |
| InChI Key: | ICHYKNSPEAEDMC-XLIONFOSSA-N |