N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

C26H22F2N2O5 — CID 4694947

IUPACN-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCOc1ccc(-n2cc(C(=O)Nc3c(F)cccc3F)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C26H22F2N2O5/c1-4-35-16-10-8-15(9-11-16)30-14-19(25(31)29-24-20(27)6-5-7-21(24)28)17-12-22(33-2)23(34-3)13-18(17)26(30)32/h5-14H,4H2,1-3H3,(H,29,31)
InChIKeyTUNDGLHGLLKJKV-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.94
Rot. Bonds7

About N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (PubChem CID 4694947) has the molecular formula C26H22F2N2O5 and a molecular weight of 480.47 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
PubChem CID4694947
Molecular FormulaC26H22F2N2O5
Molecular Weight480.47 g/mol
Exact Mass480.15
IUPAC NameN-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCOc1ccc(-n2cc(C(=O)Nc3c(F)cccc3F)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C26H22F2N2O5/c1-4-35-16-10-8-15(9-11-16)30-14-19(25(31)29-24-20(27)6-5-7-21(24)28)17-12-22(33-2)23(34-3)13-18(17)26(30)32/h5-14H,4H2,1-3H3,(H,29,31)
InChIKeyTUNDGLHGLLKJKV-UHFFFAOYSA-N
XLogP4.94
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 5224714
N-cycloheptyl-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 5224935
2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one
CID 4695030
2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide
CID 92653473
2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one
CID 3287682
2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide
CID 4139889
(3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092724
N-(2,6-difluorophenyl)-5,6-dimethoxy-1H-indole-3-carboxamide
CID 113207048
1-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)urea
CID 108874314
N-(2,4-dimethoxyphenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 15992906
N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 3237553
N-(4-ethoxyphenyl)-2-fluoro-4-methoxybenzamide
CID 27843918

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (CID 4694947) is N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is CCOc1ccc(-n2cc(C(=O)Nc3c(F)cccc3F)c3cc(OC)c(OC)cc3c2=O)cc1.
What is the InChIKey of N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The InChIKey is TUNDGLHGLLKJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O5/c1-4-35-16-10-8-15(9-11-16)30-14-19(25(31)29-24-20(27)6-5-7-21(24)28)17-12-22(33-2)23(34-3)13-18(17)26(30)32/h5-14H,4H2,1-3H3,(H,29,31).
What are the key properties of N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide has a molecular weight of 480.47 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 4694947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).