rel-(9aR,11R,12aS)-1-[(2,4-difluorophenyl)methyl]-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-1-[(2,4-difluorophenyl)methyl]-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
rel-(9aR,11R,12aS)-1-[(2,4-difluorophenyl)methyl]-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | S731-1422 |
| Compound Name: | rel-(9aR,11R,12aS)-1-[(2,4-difluorophenyl)methyl]-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one |
| Molecular Weight: | 525.64 |
| Molecular Formula: | C29 H37 F2 N5 O2 |
| Smiles: | C1CCCN(Cc2ccc(cc2F)F)[C@H]2C[C@@H](C[C@H]2C(NCC1)=O)C(N1CCN(CC1)c1ccccn1)=O |
| Stereo: | RELATIVE |
| logP: | 3.7572 |
| logD: | 2.9962 |
| logSw: | -3.88 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 57.544 |
| InChI Key: | GVHJHFPEHHFVOP-FBILRYNDSA-N |