4-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-2-bromo-6-methoxyphenyl acetate
Chemical Structure Depiction of
4-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-2-bromo-6-methoxyphenyl acetate
4-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-2-bromo-6-methoxyphenyl acetate
Compound characteristics
| Compound ID: | 4896-4821 |
| Compound Name: | 4-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-2-bromo-6-methoxyphenyl acetate |
| Molecular Weight: | 557.42 |
| Molecular Formula: | C24 H21 Br N4 O5 S |
| Smiles: | CC(N1C(c2cc(c(c(c2)[Br])OC(C)=O)OC)Oc2c(c3ccccc13)nnc(n2)SCC=C)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.9425 |
| logD: | 3.9425 |
| logSw: | -4.1105 |
| Hydrogen bond acceptors count: | 11 |
| Polar surface area: | 83.194 |
| InChI Key: | XPJVXHYKLVIERN-QHCPKHFHSA-N |