7-chloro-6-[2-(2-fluorobenzoylamino)-ethoxy]-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
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Basic information
- Standard SMILES
O=C(NCCOc1c(Cl)ccc2c1CCN(C(=O)C(F)(F)F)CC2)c1ccccc1F- InChIKey
CEHCNHIWZLNKDO-UHFFFAOYSA-N- Molecular formula
- C21H19ClF4N2O3
- Average molar mass
- 458.8 g/mol
- Monoisotopic mass
- 458.1020328
Names & identifiers
- Preferred name
- 7-chloro-6-[2-(2-fluorobenzoylamino)-ethoxy]-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
- IUPAC
- N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]oxy]ethyl]-2-fluorobenzamide
Names & synonyms
7-chloro-6-[2-(2-fluorobenzoylamino)-ethoxy]-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepineSCHEMBL506456
Database identifiers
- PubChem CID
- 86629596
Properties
Computed structural propertiesFilling in
- XLogP
- 4.5
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 636
Related reactions
3 records
Compound notes
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