rel-(8aR,12aS)-1-acetyl-4-[3-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-1-acetyl-4-[3-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-1-acetyl-4-[3-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0462 |
| Compound Name: | rel-(8aR,12aS)-1-acetyl-4-[3-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 441.5 |
| Molecular Formula: | C23 H28 F N5 O3 |
| Smiles: | CC(N1CCN(CCNC([C@H]2CCCC[C@@H]12)=O)C(c1c[nH]nc1c1ccc(cc1)F)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.0754 |
| logD: | 1.0754 |
| logSw: | -2.3305 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 82.894 |
| InChI Key: | COYRXFFFDRVCTN-ICSRJNTNSA-N |