N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide

C23H15ClF2N2O3 — CID 4623063

IUPACN-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C23H15ClF2N2O3/c1-31-21-9-6-13(24)10-19(21)27-22(29)17-12-28(20-8-7-14(25)11-18(20)26)23(30)16-5-3-2-4-15(16)17/h2-12H,1H3,(H,27,29)
InChIKeyFYYBSWIVGTZTFI-UHFFFAOYSA-N
MW440.83 g/mol
LogP5.18
Rot. Bonds4

About N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide

N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 4623063) has the molecular formula C23H15ClF2N2O3 and a molecular weight of 440.83 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID4623063
Molecular FormulaC23H15ClF2N2O3
Molecular Weight440.83 g/mol
Exact Mass440.07
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C23H15ClF2N2O3/c1-31-21-9-6-13(24)10-19(21)27-22(29)17-12-28(20-8-7-14(25)11-18(20)26)23(30)16-5-3-2-4-15(16)17/h2-12H,1H3,(H,27,29)
InChIKeyFYYBSWIVGTZTFI-UHFFFAOYSA-N
XLogP5.18
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.83
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide
CID 4625887
N-(5-chloro-2-methoxyphenyl)-1-methylindole-3-carboxamide
CID 29202307
2-bromo-N-(5-chloro-2-methoxyphenyl)-4-fluorobenzamide
CID 9191956
N'-(5-chloro-2-methoxyphenyl)-N-(2,4-difluorophenyl)oxamide
CID 108502324
N-(5-chloro-2-fluorophenyl)-2-methoxybenzamide
CID 8759235
N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
CID 3412574
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
2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide
CID 23987423
2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide
CID 98478101
N-(5-chloro-2-methoxyphenyl)-3-hydroxynaphthalene-1-carboxamide
CID 18757585
N-(5-chloro-2-methoxyphenyl)-2-fluoro-4-methylbenzamide
CID 79770618

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide (CID 4623063) is N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide is COc1ccc(Cl)cc1NC(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is FYYBSWIVGTZTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF2N2O3/c1-31-21-9-6-13(24)10-19(21)27-22(29)17-12-28(20-8-7-14(25)11-18(20)26)23(30)16-5-3-2-4-15(16)17/h2-12H,1H3,(H,27,29).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide?
N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 440.83 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 4623063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).