Basic information
- Standard SMILES
C[C@H](Nc1ccnc(Cl)c1[N+](=O)[O-])c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1- InChIKey
CNPDPGFQCUOOEI-ZDUSSCGKSA-N- Molecular formula
- C23H16ClF3N4O3
- Average molar mass
- 488.8 g/mol
Names & identifiers
- Preferred name
- (S)-3-(1-(2-chloro-3-nitropyridin-4-ylamino)ethyl)-2-phenyl-8-(trifluoromethyl)isoquinolin-1(2H)-one
- IUPAC
- 3-[(1S)-1-[(2-chloro-3-nitro-4-pyridinyl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
Names & synonyms
(S)-3-(1-(2-chloro-3-nitropyridin-4-ylamino)ethyl)-2-phenyl-8-(trifluoromethyl)isoquinolin-1(2H)-oneSCHEMBL14649532(S)-3-(1-(2-chloro-3-nitropyridin-4-ylamino)ethyl)-2-phenyl-8-(trifluoromethyl) isoquinolin-1 (2H)-one(S)-3-(1-(2-chloro-3-nitropyridin-4-ylamino)ethyl)-2-phenyl-8-(trifluoromethyl) isoquinolin-1(2H)-one
Database identifiers
- PubChem CID
- 86676288
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 91.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 799
Related reactions
2 records
Compound notes
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