rel-(5aR,8aR)-7-(5-fluoro-2-methylbenzene-1-sulfonyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Chemical Structure Depiction of
rel-(5aR,8aR)-7-(5-fluoro-2-methylbenzene-1-sulfonyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
rel-(5aR,8aR)-7-(5-fluoro-2-methylbenzene-1-sulfonyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Compound characteristics
| Compound ID: | SB66-0971 |
| Compound Name: | rel-(5aR,8aR)-7-(5-fluoro-2-methylbenzene-1-sulfonyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one |
| Molecular Weight: | 434.5 |
| Molecular Formula: | C22 H24 F2 N2 O3 S |
| Smiles: | Cc1ccc(cc1S(N1C[C@H]2CCCC(N(Cc3cccc(c3)F)[C@H]2C1)=O)(=O)=O)F |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.3802 |
| logD: | 3.3802 |
| logSw: | -3.668 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 48.247 |
| InChI Key: | VHKAYXDFYHKCGS-FXAWDEMLSA-N |