N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C26H27FN2O2S — CID 2902159

IUPACN-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCSc1ccc(C2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C26H27FN2O2S/c1-15-22(25(31)29-18-7-5-6-17(27)12-18)23(16-8-10-19(32-4)11-9-16)24-20(28-15)13-26(2,3)14-21(24)30/h5-12,23,28H,13-14H2,1-4H3,(H,29,31)
InChIKeyAVWSGCBPJOLNJH-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.79
Rot. Bonds4

About N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 2902159) has the molecular formula C26H27FN2O2S and a molecular weight of 450.58 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID2902159
Molecular FormulaC26H27FN2O2S
Molecular Weight450.58 g/mol
Exact Mass450.18
IUPAC NameN-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCSc1ccc(C2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C26H27FN2O2S/c1-15-22(25(31)29-18-7-5-6-17(27)12-18)23(16-8-10-19(32-4)11-9-16)24-20(28-15)13-26(2,3)14-21(24)30/h5-12,23,28H,13-14H2,1-4H3,(H,29,31)
InChIKeyAVWSGCBPJOLNJH-UHFFFAOYSA-N
XLogP5.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide with MolForge

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Related Compounds

2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 6615681
(4S)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1342041
2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 4749979
(4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1023552
4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2902142
4-(4-fluorophenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142899
N-(2-fluorophenyl)-4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2901043
2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2901333
2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2900161
(4R,7R)-N-(3-fluorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1340064
(4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 95166808
2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 46949361

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 2902159) is N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CSc1ccc(C2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is AVWSGCBPJOLNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2S/c1-15-22(25(31)29-18-7-5-6-17(27)12-18)23(16-8-10-19(32-4)11-9-16)24-20(28-15)13-26(2,3)14-21(24)30/h5-12,23,28H,13-14H2,1-4H3,(H,29,31).
What are the key properties of N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 2902159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).