1-[3-(ethylsulfanyl)-6-(1-methyl-1H-pyrrol-2-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]butan-1-one
Chemical Structure Depiction of
1-[3-(ethylsulfanyl)-6-(1-methyl-1H-pyrrol-2-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]butan-1-one
1-[3-(ethylsulfanyl)-6-(1-methyl-1H-pyrrol-2-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]butan-1-one
Compound characteristics
| Compound ID: | F579-0225 |
| Compound Name: | 1-[3-(ethylsulfanyl)-6-(1-methyl-1H-pyrrol-2-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]butan-1-one |
| Molecular Weight: | 409.51 |
| Molecular Formula: | C21 H23 N5 O2 S |
| Smiles: | [H]c1ccc2c(c1)c1c(nc(nn1)SCC)OC(c1cccn1C)N2C(CCC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.2608 |
| logD: | 4.2608 |
| logSw: | -4.3284 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 56.061 |
| InChI Key: | SJVFSLMHSZCSFK-FQEVSTJZSA-N |