rel-(9aR,11R,12aS)-N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-N~11~-[(3-fluorophenyl)methyl]-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1,11(2H)-dicarboxamide
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-N~11~-[(3-fluorophenyl)methyl]-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1,11(2H)-dicarboxamide
rel-(9aR,11R,12aS)-N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-N~11~-[(3-fluorophenyl)methyl]-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1,11(2H)-dicarboxamide
Compound characteristics
| Compound ID: | S731-1198 |
| Compound Name: | rel-(9aR,11R,12aS)-N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-N~11~-[(3-fluorophenyl)methyl]-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1,11(2H)-dicarboxamide |
| Molecular Weight: | 538.62 |
| Molecular Formula: | C29 H35 F N4 O5 |
| Smiles: | C1CCCN(C(Nc2ccc3c(c2)OCCO3)=O)[C@H]2C[C@@H](C[C@H]2C(NCC1)=O)C(NCc1cccc(c1)F)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.1838 |
| logD: | 2.1838 |
| logSw: | -2.8381 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 90.931 |
| InChI Key: | GNQLFWQKRGERLT-FGCOXFRFSA-N |