(4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C24H20ClF2N3O — CID 1045593

IUPAC(4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1c(F)cccc1F)C(N)=C(C#N)[C@H]2c1cccc(Cl)c1
InChIInChI=1S/C24H20ClF2N3O/c1-24(2)10-18-21(19(31)11-24)20(13-5-3-6-14(25)9-13)15(12-28)23(29)30(18)22-16(26)7-4-8-17(22)27/h3-9,20H,10-11,29H2,1-2H3/t20-/m1/s1
InChIKeyVTKYHTUHVWMKSC-HXUWFJFHSA-N
MW439.89 g/mol
LogP5.56
Rot. Bonds2

About (4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

(4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 1045593) has the molecular formula C24H20ClF2N3O and a molecular weight of 439.89 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID1045593
Molecular FormulaC24H20ClF2N3O
Molecular Weight439.89 g/mol
Exact Mass439.13
IUPAC Name(4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1c(F)cccc1F)C(N)=C(C#N)[C@H]2c1cccc(Cl)c1
InChIInChI=1S/C24H20ClF2N3O/c1-24(2)10-18-21(19(31)11-24)20(13-5-3-6-14(25)9-13)15(12-28)23(29)30(18)22-16(26)7-4-8-17(22)27/h3-9,20H,10-11,29H2,1-2H3/t20-/m1/s1
InChIKeyVTKYHTUHVWMKSC-HXUWFJFHSA-N
XLogP5.56
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.89
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045923
(4R)-2-amino-1-(2,6-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045928
2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23885950
2-amino-4-(2-chloro-6-fluorophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2969393
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319
2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 23913971
2-amino-1-(3-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3268374
1-butyl-4-(3-chlorophenyl)-2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 56594195
(4R)-2-amino-4-(2,4-dichlorophenyl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1267368
2-amino-1-(2-fluorophenyl)-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4194992
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3796502
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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 1045593) is (4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1c(F)cccc1F)C(N)=C(C#N)[C@H]2c1cccc(Cl)c1.
What is the InChIKey of (4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is VTKYHTUHVWMKSC-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H20ClF2N3O/c1-24(2)10-18-21(19(31)11-24)20(13-5-3-6-14(25)9-13)15(12-28)23(29)30(18)22-16(26)7-4-8-17(22)27/h3-9,20H,10-11,29H2,1-2H3/t20-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 439.89 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 1045593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).