rel-(6R,9S)-11-(3-fluoro-4-methoxybenzoyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
Chemical Structure Depiction of
rel-(6R,9S)-11-(3-fluoro-4-methoxybenzoyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
rel-(6R,9S)-11-(3-fluoro-4-methoxybenzoyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
Compound characteristics
| Compound ID: | SA13-0019 |
| Compound Name: | rel-(6R,9S)-11-(3-fluoro-4-methoxybenzoyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one |
| Molecular Weight: | 332.33 |
| Molecular Formula: | C16 H17 F N4 O3 |
| Smiles: | COc1ccc(cc1F)C(N1[C@H]2CC[C@@H]1CN1C(C2)=NNC1=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.7554 |
| logD: | 0.749 |
| logSw: | -1.9153 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 65.009 |
| InChI Key: | QCLWNRJSBPQUNN-MNOVXSKESA-N |