Basic information
- Standard SMILES
Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(F)(F)C(F)(F)F)oc6cc5CC4)n3C)cccc2n1- InChIKey
HRUTWQCXFHLYSD-UHFFFAOYSA-N- Molecular formula
- C29H27F5N6OS
- Average molar mass
- 602.6 g/mol
- Monoisotopic mass
- 602.18872149
Names & identifiers
- Preferred name
- 7-[3-[[4-Methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(perfluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
- IUPAC
- 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
Names & synonyms
CHEMBL270227SCHEMBL2310215HRUTWQCXFHLYSD-UHFFFAOYSA-NDTXSID001348071BDBM504117057-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine7-[3-[[4-Methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(perfluoroethyl)-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
Database identifiers
- PubChem CID
- 11628631
- DTXSID
DTXSID001348071- ChEMBL
CHEMBL270227
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 98.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 918
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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