2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C25H23ClFN3O — CID 2969393

IUPAC2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1ccc(N2C(N)=C(C#N)C(c3c(F)cccc3Cl)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C25H23ClFN3O/c1-14-7-9-15(10-8-14)30-19-11-25(2,3)12-20(31)23(19)21(16(13-28)24(30)29)22-17(26)5-4-6-18(22)27/h4-10,21H,11-12,29H2,1-3H3
InChIKeySXYWNKGPFGQOIV-UHFFFAOYSA-N
MW435.93 g/mol
LogP5.73
Rot. Bonds2

About 2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 2969393) has the molecular formula C25H23ClFN3O and a molecular weight of 435.93 g/mol. Its IUPAC name is 2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID2969393
Molecular FormulaC25H23ClFN3O
Molecular Weight435.93 g/mol
Exact Mass435.15
IUPAC Name2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1ccc(N2C(N)=C(C#N)C(c3c(F)cccc3Cl)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C25H23ClFN3O/c1-14-7-9-15(10-8-14)30-19-11-25(2,3)12-20(31)23(19)21(16(13-28)24(30)29)22-17(26)5-4-6-18(22)27/h4-10,21H,11-12,29H2,1-3H3
InChIKeySXYWNKGPFGQOIV-UHFFFAOYSA-N
XLogP5.73
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3-chloro-4-fluorophenyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4126353
2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2969258
(4S)-2-amino-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2222121
2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3922008
(4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045593
(4S)-2-amino-4-(4-bromothiophen-2-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248258
2-amino-4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3540523
2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3386805
2-amino-4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4165415
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356
(4R)-2-amino-1-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1036845
(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 2969393) is 2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1ccc(N2C(N)=C(C#N)C(c3c(F)cccc3Cl)C3=C2CC(C)(C)CC3=O)cc1.
What is the InChIKey of 2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is SXYWNKGPFGQOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O/c1-14-7-9-15(10-8-14)30-19-11-25(2,3)12-20(31)23(19)21(16(13-28)24(30)29)22-17(26)5-4-6-18(22)27/h4-10,21H,11-12,29H2,1-3H3.
What are the key properties of 2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 435.93 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 2969393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).