Basic information
- Standard SMILES
COC(=O)c1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1- InChIKey
DJHNNRWNZZKHKE-UHFFFAOYSA-N- Molecular formula
- C21H20ClF3N2O3
- Average molar mass
- 440.8 g/mol
Names & identifiers
- Preferred name
- 7-chloro-6-(4-methoxycarbonyl-benzylamino)-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
- IUPAC
- methyl 4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoate
Names & synonyms
7-chloro-6-(4-methoxycarbonyl-benzylamino)-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepineSCHEMBL507562
Database identifiers
- PubChem CID
- 57656176
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 611
Related reactions
5 records
Compound notes
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