(3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C26H24ClFN2O5 — CID 92653887

IUPAC(3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@H]2[C@H](C(=O)Nc3ccc(F)c(Cl)c3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIInChI=1S/C26H24ClFN2O5/c1-30-24(14-5-8-16(33-2)9-6-14)23(25(31)29-15-7-10-20(28)19(27)11-15)17-12-21(34-3)22(35-4)13-18(17)26(30)32/h5-13,23-24H,1-4H3,(H,29,31)/t23-,24+/m1/s1
InChIKeyGIBPABOXFVLHPB-RPWUZVMVSA-N
MW498.94 g/mol
LogP5.05
Rot. Bonds6

About (3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92653887) has the molecular formula C26H24ClFN2O5 and a molecular weight of 498.94 g/mol. Its IUPAC name is (3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92653887
Molecular FormulaC26H24ClFN2O5
Molecular Weight498.94 g/mol
Exact Mass498.14
IUPAC Name(3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@H]2[C@H](C(=O)Nc3ccc(F)c(Cl)c3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIInChI=1S/C26H24ClFN2O5/c1-30-24(14-5-8-16(33-2)9-6-14)23(25(31)29-15-7-10-20(28)19(27)11-15)17-12-21(34-3)22(35-4)13-18(17)26(30)32/h5-13,23-24H,1-4H3,(H,29,31)/t23-,24+/m1/s1
InChIKeyGIBPABOXFVLHPB-RPWUZVMVSA-N
XLogP5.05
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.94
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

N-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4165483
(3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92654140
N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 5127338
(3S,4S)-N-(4-chloro-2-methoxy-5-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98186646
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4677298
(3S,4S)-N-(3-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51971115
(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51717182
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 4220985
(3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92653902
(3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92654105
N-(2,5-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 15997574
N-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995158

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 92653887) is (3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(F)c(Cl)c3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1.
What is the InChIKey of (3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is GIBPABOXFVLHPB-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H24ClFN2O5/c1-30-24(14-5-8-16(33-2)9-6-14)23(25(31)29-15-7-10-20(28)19(27)11-15)17-12-21(34-3)22(35-4)13-18(17)26(30)32/h5-13,23-24H,1-4H3,(H,29,31)/t23-,24+/m1/s1.
What are the key properties of (3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 498.94 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92653887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).