3-chloro-6-fluoro-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl trifluoromethanesulfonate
Basic information
- Standard SMILES
O=c1c2cc(Cl)cnc2ccc2ccc(OS(=O)(=O)C(F)(F)F)c(F)c12- InChIKey
UARZHLWVVSVURF-UHFFFAOYSA-N- Molecular formula
- C15H6ClF4NO4S
- Average molar mass
- 407.7 g/mol
- Monoisotopic mass
- 406.9642192
Names & identifiers
- Preferred name
- 3-chloro-6-fluoro-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl trifluoromethanesulfonate
- IUPAC
- (5-chloro-15-fluoro-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl) trifluoromethanesulfonate
Names & synonyms
3-chloro-6-fluoro-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl trifluoromethanesulfonateSCHEMBL2447946
Database identifiers
- PubChem CID
- 57722942
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 81.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 693
Related reactions
3 records
Compound notes
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