Basic information
- Standard SMILES
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O[C@H]1CCBr- InChIKey
UVXRJJXMJQJDCU-HOCLYGCPSA-N- Molecular formula
- C17H14BrClF3NO2
- Average molar mass
- 436.6 g/mol
- Monoisotopic mass
- 434.98485
Names & identifiers
- Preferred name
- rel-(3S,5S)-3-(2-Bromoethyl)-7-chloro-5-cyclopropylethynyl-1,5-dihydro-5-(trifluoromethyl)-4,1-benzoxazepin-2(3H)-one
- IUPAC
- (3S,5S)-3-(2-bromoethyl)-7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
Names & synonyms
SCHEMBL7655679UVXRJJXMJQJDCU-HOCLYGCPSA-Nrel-(3S,5S)-3-(2-Bromoethyl)-7-chloro-5-cyclopropylethynyl-1,5-dihydro-5-(trifluoromethyl)-4,1-benzoxazepin-2(3H)-one
Database identifiers
- PubChem CID
- 57189482
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 598
Related reactions
2 records
Compound notes
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