1-{3-[(2-methylpropyl)sulfanyl]-6-[4-(trifluoromethyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
Chemical Structure Depiction of
1-{3-[(2-methylpropyl)sulfanyl]-6-[4-(trifluoromethyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
1-{3-[(2-methylpropyl)sulfanyl]-6-[4-(trifluoromethyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
Compound characteristics
| Compound ID: | F579-0818 |
| Compound Name: | 1-{3-[(2-methylpropyl)sulfanyl]-6-[4-(trifluoromethyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one |
| Molecular Weight: | 474.5 |
| Molecular Formula: | C23 H21 F3 N4 O2 S |
| Smiles: | [H]c1ccc2c(c1)c1c(nc(nn1)SCC(C)C)OC(c1ccc(cc1)C(F)(F)F)N2C(C)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.255 |
| logD: | 5.255 |
| logSw: | -5.0569 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 54.639 |
| InChI Key: | NUFKCOZVMCTQEA-NRFANRHFSA-N |