2,6-Dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
Basic information
- CAS
6636-64-2- Standard SMILES
COc1cc(C2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc(OC)c1O- InChIKey
HSYPDCIRBDSNBB-UHFFFAOYSA-N- Molecular formula
- C26H24N4O4S
- Average molar mass
- 488.6 g/mol
- Monoisotopic mass
- 488.15182643
Names & identifiers
- Preferred name
- 2,6-Dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
- IUPAC
- 2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
Names & synonyms
6636-64-22,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol2,6-dimethoxy-4-{3-[(4-methylbenzyl)thio]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenolCHEMBL1362473DTXSID40387746HMS1800A082,6-Dimethoxy-4-(3-{[(4-methylphenyl)methyl]sulfanyl}-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenolAKOS000354365AKOS025152886NCGC00099956-01AB00113334-012,6-DIMETHOXY-4-{3-[(4-METHYLBENZYL)SULFANYL]-6,7-DIHYDRO[1,2,4]TRIAZINO[5,6-D][3,1]BENZOXAZEPIN-6-YL}PHENOL
Database identifiers
- CAS
6636-64-2- PubChem CID
- 2907286
- DTXSID
DTXSID40387746- ChEMBL
CHEMBL1362473
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 655
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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