rel-(5aR,9aS)-1-(ethanesulfonyl)-7-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}decahydropyrido[4,3-e][1,4]oxazepine
Chemical Structure Depiction of
rel-(5aR,9aS)-1-(ethanesulfonyl)-7-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}decahydropyrido[4,3-e][1,4]oxazepine
rel-(5aR,9aS)-1-(ethanesulfonyl)-7-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}decahydropyrido[4,3-e][1,4]oxazepine
Compound characteristics
| Compound ID: | SB16-0894 |
| Compound Name: | rel-(5aR,9aS)-1-(ethanesulfonyl)-7-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}decahydropyrido[4,3-e][1,4]oxazepine |
| Molecular Weight: | 422.52 |
| Molecular Formula: | C20 H27 F N4 O3 S |
| Smiles: | CCS(N1CCOC[C@H]2CN(CC[C@@H]12)Cc1c[nH]nc1c1ccc(cc1)F)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.6256 |
| logD: | -0.2997 |
| logSw: | -2.4939 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 68.504 |
| InChI Key: | KHECQNIRWQXBDF-HKUYNNGSSA-N |