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

C31H28F2N2O4 — CID 1023620

IUPAC(4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1
InChIInChI=1S/C31H28F2N2O4/c1-17-28(31(37)35-24-12-9-20(32)15-23(24)33)29(22-11-10-21(38-2)16-27(22)39-3)30-25(34-17)13-19(14-26(30)36)18-7-5-4-6-8-18/h4-12,15-16,19,29,34H,13-14H2,1-3H3,(H,35,37)/t19-,29+/m0/s1
InChIKeyBCZGPLZVQHPJLZ-ADXZGYQBSA-N
MW530.57 g/mol
LogP5.98
Rot. Bonds6

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

(4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1023620) has the molecular formula C31H28F2N2O4 and a molecular weight of 530.57 g/mol. Its IUPAC name is (4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID1023620
Molecular FormulaC31H28F2N2O4
Molecular Weight530.57 g/mol
Exact Mass530.20
IUPAC Name(4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1
InChIInChI=1S/C31H28F2N2O4/c1-17-28(31(37)35-24-12-9-20(32)15-23(24)33)29(22-11-10-21(38-2)16-27(22)39-3)30-25(34-17)13-19(14-26(30)36)18-7-5-4-6-8-18/h4-12,15-16,19,29,34H,13-14H2,1-3H3,(H,35,37)/t19-,29+/m0/s1
InChIKeyBCZGPLZVQHPJLZ-ADXZGYQBSA-N
XLogP5.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23775036
(4S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023576
(4S,7S)-N-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848632
(4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023018
(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
(4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230681
4-(2,3-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23804110
benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360798
benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113418
(4R,7R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023824
(4R,7R)-N-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848676
methyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1125019

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of (4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1023620) is (4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for (4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for (4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1.
What is the InChIKey of (4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is BCZGPLZVQHPJLZ-ADXZGYQBSA-N. The full InChI is InChI=1S/C31H28F2N2O4/c1-17-28(31(37)35-24-12-9-20(32)15-23(24)33)29(22-11-10-21(38-2)16-27(22)39-3)30-25(34-17)13-19(14-26(30)36)18-7-5-4-6-8-18/h4-12,15-16,19,29,34H,13-14H2,1-3H3,(H,35,37)/t19-,29+/m0/s1.
What are the key properties of (4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
(4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 530.57 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1023620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).