rel-(9aR,11R,12aS)-N-[(4-fluorophenyl)methyl]-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-N-[(4-fluorophenyl)methyl]-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
rel-(9aR,11R,12aS)-N-[(4-fluorophenyl)methyl]-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
Compound characteristics
| Compound ID: | S763-0520 |
| Compound Name: | rel-(9aR,11R,12aS)-N-[(4-fluorophenyl)methyl]-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide |
| Molecular Weight: | 506.58 |
| Molecular Formula: | C27 H31 F N6 O3 |
| Smiles: | C1CCCN(C(NCc2ccc(cc2)F)=O)[C@H]2C[C@@H](C[C@H]2C(NCC1)=O)c1nc(c2cccnc2)no1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.3206 |
| logD: | 2.6819 |
| logSw: | -3.213 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 92.941 |
| InChI Key: | RJAYYEOYUSYLPN-WWNPGLIZSA-N |