rel-(8aR,12aS)-1-acetyl-4-[(3-fluorophenyl)acetyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-1-acetyl-4-[(3-fluorophenyl)acetyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-1-acetyl-4-[(3-fluorophenyl)acetyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0479 |
| Compound Name: | rel-(8aR,12aS)-1-acetyl-4-[(3-fluorophenyl)acetyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 389.47 |
| Molecular Formula: | C21 H28 F N3 O3 |
| Smiles: | CC(N1CCN(CCNC([C@H]2CCCC[C@@H]12)=O)C(Cc1cccc(c1)F)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.2479 |
| logD: | 1.2479 |
| logSw: | -2.2628 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 58.176 |
| InChI Key: | JAHSODLAOQXMIY-OALUTQOASA-N |