5-bromo-2-methoxy-4-{3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl acetate
Chemical Structure Depiction of
5-bromo-2-methoxy-4-{3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl acetate
5-bromo-2-methoxy-4-{3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl acetate
Compound characteristics
| Compound ID: | 4896-3872 |
| Compound Name: | 5-bromo-2-methoxy-4-{3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl acetate |
| Molecular Weight: | 515.38 |
| Molecular Formula: | C22 H19 Br N4 O4 S |
| Smiles: | CC(=O)Oc1cc(c(cc1OC)C1Nc2ccccc2c2c(nc(nn2)SCC=C)O1)[Br] |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.3915 |
| logD: | 4.3915 |
| logSw: | -4.4354 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 80.766 |
| InChI Key: | AUIADBULPPXWQT-FQEVSTJZSA-N |