1-[6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
Basic information
- CAS
442643-33-6- Standard SMILES
CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccccc1F- InChIKey
GBGPQQVBLGUOLU-UHFFFAOYSA-N- Molecular formula
- C20H17FN4O2S
- Average molar mass
- 396.4 g/mol
- Monoisotopic mass
- 396.10562513
Names & identifiers
- Preferred name
- 1-[6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
- IUPAC
- 1-[6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
- English name
- 6-(2-fluorophenyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl methyl sulfide
- Molecular formula
- C20H17FN4O2S
- Molecular weight
- 396.4379832
Names & synonyms
Oprea1_211988HMS1614I121-[6-(2-fluorophenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]propan-1-oneSTK521039AKOS000353570AKOS0216172711-[6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-oneEU-0046626AN-655/15120012SR-01000503112SR-01000503112-16-(2-fluorophenyl)-3-(methylthio)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Show more names
6-(2-fluorophenyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl methyl sulfide
Database identifiers
- CAS
442643-33-6- PubChem CID
- 6412812
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 556
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Compound notes
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