N-[(2,4-difluorophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
Chemical Structure Depiction of
N-[(2,4-difluorophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
N-[(2,4-difluorophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
Compound characteristics
| Compound ID: | S906-0237 |
| Compound Name: | N-[(2,4-difluorophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide |
| Molecular Weight: | 431.44 |
| Molecular Formula: | C21 H23 F2 N5 O3 |
| Smiles: | Cc1c(CN2C(N3CCC(CCC3=N2)C(NCc2ccc(cc2F)F)=O)=O)c(C)on1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.2455 |
| logD: | 2.2455 |
| logSw: | -2.7112 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 79.967 |
| InChI Key: | NNIIAUPZBNSNQI-AWEZNQCLSA-N |