2-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-4-bromo-6-ethoxyphenyl acetate
Chemical Structure Depiction of
2-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-4-bromo-6-ethoxyphenyl acetate
2-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-4-bromo-6-ethoxyphenyl acetate
Compound characteristics
| Compound ID: | 4896-4943 |
| Compound Name: | 2-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-4-bromo-6-ethoxyphenyl acetate |
| Molecular Weight: | 571.45 |
| Molecular Formula: | C25 H23 Br N4 O5 S |
| Smiles: | CCOc1cc(cc(C2N(C(C)=O)c3ccccc3c3c(nc(nn3)SCC=C)O2)c1OC(C)=O)[Br] |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.5228 |
| logD: | 4.5228 |
| logSw: | -4.5083 |
| Hydrogen bond acceptors count: | 11 |
| Polar surface area: | 82.774 |
| InChI Key: | NKWHNKNILKVLQQ-DEOSSOPVSA-N |