1-[6-(2-chloro-6-fluorophenyl)-3-[(prop-2-en-1-yl)sulfanyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Chemical Structure Depiction of
1-[6-(2-chloro-6-fluorophenyl)-3-[(prop-2-en-1-yl)sulfanyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
1-[6-(2-chloro-6-fluorophenyl)-3-[(prop-2-en-1-yl)sulfanyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Compound characteristics
| Compound ID: | 4896-4980 |
| Compound Name: | 1-[6-(2-chloro-6-fluorophenyl)-3-[(prop-2-en-1-yl)sulfanyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one |
| Molecular Weight: | 442.9 |
| Molecular Formula: | C21 H16 Cl F N4 O2 S |
| Smiles: | CC(N1C(c2c(cccc2[Cl])F)Oc2c(c3ccccc13)nnc(n2)SCC=C)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.1929 |
| logD: | 4.1929 |
| logSw: | -4.5289 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 54.639 |
| InChI Key: | PMQUCLBJRMCWRZ-FQEVSTJZSA-N |