Basic information
- Standard SMILES
O=C(N1CCc2ccc(Cl)c(NCc3ccc(F)cn3)c2CC1)C(F)(F)F- InChIKey
CYFLXIHIQQCHCI-UHFFFAOYSA-N- Molecular formula
- C18H16ClF4N3O
- Average molar mass
- 401.8 g/mol
- Monoisotopic mass
- 401.0918025
Names & identifiers
- Preferred name
- 7-chloro-6-[(5-fluoro-pyridin-2-ylmethyl)-amino]-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
- IUPAC
- 1-[7-chloro-6-[(5-fluoro-2-pyridinyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
Names & synonyms
7-chloro-6-[(5-fluoro-pyridin-2-ylmethyl)-amino]-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepineSCHEMBL506555
Database identifiers
- PubChem CID
- 86629638
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 45.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 521
Related reactions
3 records
Compound notes
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