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

C22H18ClFN4O3S — CID 42578840

IUPAC(4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(F)c(Cl)c1)C(N)=C(C#N)[C@H]2c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C22H18ClFN4O3S/c1-22(2)8-15-20(16(29)9-22)19(17-5-6-18(32-17)28(30)31)12(10-25)21(26)27(15)11-3-4-14(24)13(23)7-11/h3-7,19H,8-9,26H2,1-2H3/t19-/m0/s1
InChIKeyPXLJEHRMTNHMFR-IBGZPJMESA-N
MW472.93 g/mol
LogP5.39
Rot. Bonds3

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

(4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 42578840) has the molecular formula C22H18ClFN4O3S and a molecular weight of 472.93 g/mol. Its IUPAC name is (4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID42578840
Molecular FormulaC22H18ClFN4O3S
Molecular Weight472.93 g/mol
Exact Mass472.08
IUPAC Name(4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(F)c(Cl)c1)C(N)=C(C#N)[C@H]2c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C22H18ClFN4O3S/c1-22(2)8-15-20(16(29)9-22)19(17-5-6-18(32-17)28(30)31)12(10-25)21(26)27(15)11-3-4-14(24)13(23)7-11/h3-7,19H,8-9,26H2,1-2H3/t19-/m0/s1
InChIKeyPXLJEHRMTNHMFR-IBGZPJMESA-N
XLogP5.39
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-amino-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 25300809
(4S)-2-amino-1-(2,4-difluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578864
(4R)-2-amino-1-(2-chloro-5-nitrophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578836
(4R)-2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578855
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-1-(3-chloro-4-methylphenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304716
(4R)-2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578865
2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5301254
(4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248101
(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
2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3430293
(4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829818

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 42578840) is (4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)c(Cl)c1)C(N)=C(C#N)[C@H]2c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is PXLJEHRMTNHMFR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18ClFN4O3S/c1-22(2)8-15-20(16(29)9-22)19(17-5-6-18(32-17)28(30)31)12(10-25)21(26)27(15)11-3-4-14(24)13(23)7-11/h3-7,19H,8-9,26H2,1-2H3/t19-/m0/s1.
What are the key properties of (4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 472.93 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 42578840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).