1-[6-(1,3-benzodioxol-5-yl)-3-(hexylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone
Basic information
- CAS
442646-22-2- Standard SMILES
CCCCCCSc1nnc2c(n1)OC(c1ccc3c(c1)OCO3)N(C(C)=O)c1ccccc1-2- InChIKey
YQMYCVMYPQCEAL-UHFFFAOYSA-N- Molecular formula
- C25H26N4O4S
- Average molar mass
- 478.6 g/mol
Names & identifiers
- Preferred name
- 1-[6-(1,3-benzodioxol-5-yl)-3-(hexylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone
- IUPAC
- 1-[6-(1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
- English name
- 7-acetyl-6-(1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl hexyl sulfide
- Molecular formula
- C25H26N4O4S
- Molecular weight
- 478.56334
Names & synonyms
1-[6-(1,3-benzodioxol-5-yl)-3-(hexylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanoneAN-655/15120199STK509253AKOS000356776AKOS0215967241-[6-(1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanoneSR-01000503270SR-01000503270-11-[6-(1,3-BENZODIOXOL-5-YL)-3-(HEXYLSULFANYL)[1,2,4]TRIAZINO[5,6-D][3,1]BENZOXAZEPIN-7(6H)-YL]-1-ETHANONE7-acetyl-6-(1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl hexyl sulfideEthanone, 1-[6-(1,3-benzodioxol-5-yl)-3-(hexylthio)-1,2,4-triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-
Database identifiers
- CAS
442646-22-2
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 687
Physicochemical properties
- Boiling point
- 742.7 · 742.7±70.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 1.38 · 1.38±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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