ethyl N-[3-(4-fluorophenyl)-5,6,7,8,9,10,12,13-octahydro-11H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine-11-carbonyl]-beta-alaninate
Chemical Structure Depiction of
ethyl N-[3-(4-fluorophenyl)-5,6,7,8,9,10,12,13-octahydro-11H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine-11-carbonyl]-beta-alaninate
ethyl N-[3-(4-fluorophenyl)-5,6,7,8,9,10,12,13-octahydro-11H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine-11-carbonyl]-beta-alaninate
Compound characteristics
| Compound ID: | S774-0557 |
| Compound Name: | ethyl N-[3-(4-fluorophenyl)-5,6,7,8,9,10,12,13-octahydro-11H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine-11-carbonyl]-beta-alaninate |
| Molecular Weight: | 431.51 |
| Molecular Formula: | C22 H30 F N5 O3 |
| Smiles: | CCOC(CCNC(N1CCCCCCn2c(CC1)nnc2c1ccc(cc1)F)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.8898 |
| logD: | 2.8898 |
| logSw: | -3.1509 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 72.133 |
| InChI Key: | IOCMCXIWWNYAHW-UHFFFAOYSA-N |