HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-fluoro-3'-pentylsulfanylspiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one
5-fluoro-3'-(pentylsulfanyl)-1,3,6',7'-tetrahydrospiro[2H-indole-3,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one
![5-fluoro-3'-pentylsulfanylspiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one molecular structure](/img/chemical/178819865.png)
Identifiers & Physical Properties
| CAS No. | 354547-11-8 |
|---|---|
| Molecular formula | C22H20FN5O2S |
| Average molar mass | 437.5 g/mol |
| SMILES | CCCCCSc1nnc2c(n1)OC1(Nc3ccccc3-2)C(=O)Nc2ccc(F)cc21 |
| InChIKey | LHEAAMCDLYNVAY-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 4.3 |
|---|---|
| Topological polar surface area | 114 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 8 |
| Rotatable bonds | 5 |
| Heavy atoms | 31 |
| Formal charge | 0 |
| Complexity | 659 |