10-bromo-6-(3,4-dimethoxyphenyl)-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Chemical Structure Depiction of
10-bromo-6-(3,4-dimethoxyphenyl)-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
10-bromo-6-(3,4-dimethoxyphenyl)-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Compound characteristics
| Compound ID: | 4896-5045 |
| Compound Name: | 10-bromo-6-(3,4-dimethoxyphenyl)-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine |
| Molecular Weight: | 487.37 |
| Molecular Formula: | C21 H19 Br N4 O3 S |
| Smiles: | COc1ccc(cc1OC)C1Nc2ccc(cc2c2c(nc(nn2)SCC=C)O1)[Br] |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.8556 |
| logD: | 4.8556 |
| logSw: | -4.6992 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 67.558 |
| InChI Key: | XITIGDSULOBCRT-LJQANCHMSA-N |