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

C25H25FN2O4 — CID 1023425

IUPAC(4S)-4-(2,5-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)c1
InChIInChI=1S/C25H25FN2O4/c1-14-22(25(30)28-16-7-4-6-15(26)12-16)23(24-19(27-14)8-5-9-20(24)29)18-13-17(31-2)10-11-21(18)32-3/h4,6-7,10-13,23,27H,5,8-9H2,1-3H3,(H,28,30)/t23-/m1/s1
InChIKeyLGRHBFBWNCWJMV-HSZRJFAPSA-N
MW436.48 g/mol
LogP4.45
Rot. Bonds5

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

(4S)-4-(2,5-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1023425) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is (4S)-4-(2,5-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(2,5-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID1023425
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name(4S)-4-(2,5-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)c1
InChIInChI=1S/C25H25FN2O4/c1-14-22(25(30)28-16-7-4-6-15(26)12-16)23(24-19(27-14)8-5-9-20(24)29)18-13-17(31-2)10-11-21(18)32-3/h4,6-7,10-13,23,27H,5,8-9H2,1-3H3,(H,28,30)/t23-/m1/s1
InChIKeyLGRHBFBWNCWJMV-HSZRJFAPSA-N
XLogP4.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(2,3-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1339723
N-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 22330873
(4S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1342509
(4R)-N-(2,6-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023582
(4R)-4-(2-chlorophenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023463
(4S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023576
(4R)-4-(4-ethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1340312
N-(4-fluorophenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 5189765
4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23775036
ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848187
(4R)-4-(3-bromophenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1342592
(4R)-4-(2,4-dimethoxyphenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230532

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,5-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of (4S)-4-(2,5-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1023425) is (4S)-4-(2,5-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for (4S)-4-(2,5-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for (4S)-4-(2,5-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)c1.
What is the InChIKey of (4S)-4-(2,5-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is LGRHBFBWNCWJMV-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-14-22(25(30)28-16-7-4-6-15(26)12-16)23(24-19(27-14)8-5-9-20(24)29)18-13-17(31-2)10-11-21(18)32-3/h4,6-7,10-13,23,27H,5,8-9H2,1-3H3,(H,28,30)/t23-/m1/s1.
What are the key properties of (4S)-4-(2,5-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
(4S)-4-(2,5-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 436.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,5-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1023425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).