2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide

C26H22F2N2O4 — CID 4625887

IUPAC2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cn(-c3ccc(F)cc3F)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C26H22F2N2O4/c1-33-23-10-7-16(13-24(23)34-2)11-12-29-25(31)20-15-30(22-9-8-17(27)14-21(22)28)26(32)19-6-4-3-5-18(19)20/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)
InChIKeyRFSFBARDYLSKGG-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.26
Rot. Bonds7

About 2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide

2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide (PubChem CID 4625887) has the molecular formula C26H22F2N2O4 and a molecular weight of 464.47 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide
PubChem CID4625887
Molecular FormulaC26H22F2N2O4
Molecular Weight464.47 g/mol
Exact Mass464.15
IUPAC Name2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cn(-c3ccc(F)cc3F)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C26H22F2N2O4/c1-33-23-10-7-16(13-24(23)34-2)11-12-29-25(31)20-15-30(22-9-8-17(27)14-21(22)28)26(32)19-6-4-3-5-18(19)20/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)
InChIKeyRFSFBARDYLSKGG-UHFFFAOYSA-N
XLogP4.26
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide
CID 4623063
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-3-carboxamide
CID 9270076
2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide
CID 23936227
2-(2,4-difluorophenyl)-N-(4-ethylcyclohexyl)-1-oxoisoquinoline-4-carboxamide
CID 20970512
2-(2,4-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 4625886
1-(2,4-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 883790
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
5-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-methoxybenzamide
CID 31069458
N-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
CID 46422325
5-fluoro-N-[2-(3-fluorophenyl)ethyl]-2-methoxybenzamide
CID 31116362
N'-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
CID 108949762

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide (CID 4625887) is 2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide is COc1ccc(CCNC(=O)c2cn(-c3ccc(F)cc3F)c(=O)c3ccccc23)cc1OC.
What is the InChIKey of 2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide?
The InChIKey is RFSFBARDYLSKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O4/c1-33-23-10-7-16(13-24(23)34-2)11-12-29-25(31)20-15-30(22-9-8-17(27)14-21(22)28)26(32)19-6-4-3-5-18(19)20/h3-10,13-15H,11-12H2,1-2H3,(H,29,31).
What are the key properties of 2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide?
2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide has a molecular weight of 464.47 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 4625887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).