1-[3-(butylsulfanyl)-6-(2-fluorophenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Chemical Structure Depiction of
1-[3-(butylsulfanyl)-6-(2-fluorophenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
1-[3-(butylsulfanyl)-6-(2-fluorophenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Compound characteristics
| Compound ID: | F579-0142 |
| Compound Name: | 1-[3-(butylsulfanyl)-6-(2-fluorophenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one |
| Molecular Weight: | 424.5 |
| Molecular Formula: | C22 H21 F N4 O2 S |
| Smiles: | [H]c1ccc2c(c1)c1c(nc(nn1)SCCCC)OC(c1ccccc1F)N2C(C)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.7098 |
| logD: | 4.7098 |
| logSw: | -4.6399 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 54.639 |
| InChI Key: | XTWQGCGCEYUEHD-NRFANRHFSA-N |