rel-(5aR,7S,8aR)-7-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-4-(oxane-4-carbonyl)octahydrocyclopenta[e][1,4]diazepin-2(1H)-one
Chemical Structure Depiction of
rel-(5aR,7S,8aR)-7-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-4-(oxane-4-carbonyl)octahydrocyclopenta[e][1,4]diazepin-2(1H)-one
rel-(5aR,7S,8aR)-7-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-4-(oxane-4-carbonyl)octahydrocyclopenta[e][1,4]diazepin-2(1H)-one
Compound characteristics
| Compound ID: | SB46-0244 |
| Compound Name: | rel-(5aR,7S,8aR)-7-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-4-(oxane-4-carbonyl)octahydrocyclopenta[e][1,4]diazepin-2(1H)-one |
| Molecular Weight: | 425.53 |
| Molecular Formula: | C24 H31 N3 O4 |
| Smiles: | C1COCCC1C(N1CC(N[C@@H]2C[C@H](C[C@@H]2C1)C(N1CCc2ccccc2C1)=O)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.5445 |
| logD: | 1.5445 |
| logSw: | -2.1102 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 67.292 |
| InChI Key: | QUFWQSBYPJOJJE-HBMCJLEFSA-N |