2-amino-1-(2-chlorophenyl)-4-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Basic information
- CAS
444925-93-3- Standard SMILES
COc1ccc(C2C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1- InChIKey
JXLXVKCRGYRZMP-UHFFFAOYSA-N- Molecular formula
- C32H29ClFN3O3
- Average molar mass
- 558 g/mol
- Monoisotopic mass
- 557.1881477
Names & identifiers
- Preferred name
- 2-amino-1-(2-chlorophenyl)-4-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
- IUPAC
- 2-amino-1-(2-chlorophenyl)-4-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
- English name
- 2-amino-1-(2-chlorophenyl)-4-{3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl}-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- Molecular formula
- C32H29ClFN3O3
- Molecular weight
- 558.0423632
Names & synonyms
2-amino-1-(2-chlorophenyl)-4-{3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl}-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrileAK-968/15603922STL174871AKOS0037942952-amino-1-(2-chlorophenyl)-4-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile2-amino-1-(2-chlorophenyl)-4-{3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl}-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Database identifiers
- CAS
444925-93-3- PubChem CID
- 4642066
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 88.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,070
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