rel-(5aR,8aR)-7-(3,4-difluorobenzoyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Chemical Structure Depiction of
rel-(5aR,8aR)-7-(3,4-difluorobenzoyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
rel-(5aR,8aR)-7-(3,4-difluorobenzoyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Compound characteristics
| Compound ID: | SB66-0948 |
| Compound Name: | rel-(5aR,8aR)-7-(3,4-difluorobenzoyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one |
| Molecular Weight: | 402.42 |
| Molecular Formula: | C22 H21 F3 N2 O2 |
| Smiles: | C1CC(N(Cc2cccc(c2)F)[C@H]2CN(C[C@H]2C1)C(c1ccc(c(c1)F)F)=O)=O |
| Stereo: | RELATIVE |
| logP: | 3.034 |
| logD: | 3.034 |
| logSw: | -3.2417 |
| Hydrogen bond acceptors count: | 4 |
| Polar surface area: | 33.184 |
| InChI Key: | IYCFAFSWZSJKAJ-OXJNMPFZSA-N |