1-[6-(6-chloro-2H-1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]butan-1-one
Chemical Structure Depiction of
1-[6-(6-chloro-2H-1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]butan-1-one
1-[6-(6-chloro-2H-1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]butan-1-one
Compound characteristics
| Compound ID: | 4896-5260 |
| Compound Name: | 1-[6-(6-chloro-2H-1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]butan-1-one |
| Molecular Weight: | 470.93 |
| Molecular Formula: | C22 H19 Cl N4 O4 S |
| Smiles: | CCCC(N1C(c2cc3c(cc2[Cl])OCO3)Oc2c(c3ccccc13)nnc(n2)SC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.7308 |
| logD: | 4.7308 |
| logSw: | -4.8918 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 70.759 |
| InChI Key: | TXQHHHLMXXNIGD-NRFANRHFSA-N |