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Basic information
- Standard SMILES
CCOC(=O)N1CCc2ccc3c(c2CC1)C(Cl)(c1ccccc1)C(F)(F)C3- InChIKey
BXMNURUTUVWGRI-UHFFFAOYSA-N- Molecular formula
- C22H22ClF2NO2
- Average molar mass
- 405.9 g/mol
- Monoisotopic mass
- 405.130713
Names & identifiers
- Preferred name
- 1-Chloro-2,2-difluoro-1-phenyl-1,3,6,7,9,10-hexahydro-2H-8-aza-cyclohepta[e]indene-8-carboxylic acid ethyl ester
- IUPAC
- ethyl 10-chloro-9,9-difluoro-10-phenyl-2,4,5,8-tetrahydro-1H-cyclopenta[i][3]benzazepine-3-carboxylate
Names & synonyms
1-Chloro-2,2-difluoro-1-phenyl-1,3,6,7,9,10-hexahydro-2H-8-aza-cyclohepta[e]indene-8-carboxylic acid ethyl esterSCHEMBL15863904
Database identifiers
- PubChem CID
- 86725317
Properties
Computed structural propertiesFilling in
- XLogP
- 5.1
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 583
Related reactions
2 records
Compound notes
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