N-{2-[rel-(5aR,8aR)-7-(2,5-difluorobenzoyl)octahydropyrrolo[3,4-b]azepin-1(2H)-yl]pyridin-3-yl}acetamide
Chemical Structure Depiction of
N-{2-[rel-(5aR,8aR)-7-(2,5-difluorobenzoyl)octahydropyrrolo[3,4-b]azepin-1(2H)-yl]pyridin-3-yl}acetamide
N-{2-[rel-(5aR,8aR)-7-(2,5-difluorobenzoyl)octahydropyrrolo[3,4-b]azepin-1(2H)-yl]pyridin-3-yl}acetamide
Compound characteristics
| Compound ID: | SD16-0735 |
| Compound Name: | N-{2-[rel-(5aR,8aR)-7-(2,5-difluorobenzoyl)octahydropyrrolo[3,4-b]azepin-1(2H)-yl]pyridin-3-yl}acetamide |
| Molecular Weight: | 414.45 |
| Molecular Formula: | C22 H24 F2 N4 O2 |
| Smiles: | CC(Nc1cccnc1N1CCCC[C@@H]2CN(C[C@H]12)C(c1cc(ccc1F)F)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.3009 |
| logD: | 2.2988 |
| logSw: | -3.0343 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 51.466 |
| InChI Key: | TXNDXGCSVOYRJU-MGPUTAFESA-N |