7-Butyryl-3-(methylsulfanyl)-6-(2-naphthyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Basic information
- CAS
486994-86-9- Standard SMILES
CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc2ccccc2c1- InChIKey
WORFYTQQZLFLKG-UHFFFAOYSA-N- Molecular formula
- C25H22N4O2S
- Average molar mass
- 442.5 g/mol
- Monoisotopic mass
- 442.14634713
Names & identifiers
- Preferred name
- 7-Butyryl-3-(methylsulfanyl)-6-(2-naphthyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
- IUPAC
- 1-(3-methylsulfanyl-6-naphthalen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)butan-1-one
- English name
- 7-butyryl-3-(methylsulfanyl)-6-(2-naphthyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
- Molecular formula
- C25H22N4O2S
- Molecular weight
- 442.53278
Names & synonyms
7-butyryl-3-(methylsulfanyl)-6-(2-naphthyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepineSTK980106AKOS000356634AKOS0220892011-(3-methylsulfanyl-6-naphthalen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)butan-1-oneAN-655/406878731-[3-(methylsulfanyl)-6-(naphthalen-2-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]butan-1-one
Database identifiers
- CAS
486994-86-9- PubChem CID
- 6415684
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 651
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