(4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C30H27FN2O2S — CID 92848721

IUPAC(4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCSc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1
InChIInChI=1S/C30H27FN2O2S/c1-18-27(30(35)33-24-11-7-6-10-23(24)31)28(20-12-14-22(36-2)15-13-20)29-25(32-18)16-21(17-26(29)34)19-8-4-3-5-9-19/h3-15,21,28,32H,16-17H2,1-2H3,(H,33,35)/t21-,28-/m0/s1
InChIKeyVCECZGFACJEACM-KMRXNPHXSA-N
MW498.62 g/mol
LogP6.55
Rot. Bonds5

About (4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 92848721) has the molecular formula C30H27FN2O2S and a molecular weight of 498.62 g/mol. Its IUPAC name is (4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID92848721
Molecular FormulaC30H27FN2O2S
Molecular Weight498.62 g/mol
Exact Mass498.18
IUPAC Name(4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCSc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1
InChIInChI=1S/C30H27FN2O2S/c1-18-27(30(35)33-24-11-7-6-10-23(24)31)28(20-12-14-22(36-2)15-13-20)29-25(32-18)16-21(17-26(29)34)19-8-4-3-5-9-19/h3-15,21,28,32H,16-17H2,1-2H3,(H,33,35)/t21-,28-/m0/s1
InChIKeyVCECZGFACJEACM-KMRXNPHXSA-N
XLogP6.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848723
N-(2,6-difluorophenyl)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2900101
(4S,7R)-N-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848696
(4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92844679
(4R,7S)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 98127736
(4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1340122
(4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 98127706
(4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 94850106
(4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1024367
4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23745870
(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
N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2901464

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of (4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 92848721) is (4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for (4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for (4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CSc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1.
What is the InChIKey of (4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is VCECZGFACJEACM-KMRXNPHXSA-N. The full InChI is InChI=1S/C30H27FN2O2S/c1-18-27(30(35)33-24-11-7-6-10-23(24)31)28(20-12-14-22(36-2)15-13-20)29-25(32-18)16-21(17-26(29)34)19-8-4-3-5-9-19/h3-15,21,28,32H,16-17H2,1-2H3,(H,33,35)/t21-,28-/m0/s1.
What are the key properties of (4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
(4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 498.62 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 92848721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).