2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide

C22H13ClF2N2O2 — CID 4139889

IUPAC2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C22H13ClF2N2O2/c23-13-8-10-14(11-9-13)27-12-17(15-4-1-2-5-16(15)22(27)29)21(28)26-20-18(24)6-3-7-19(20)25/h1-12H,(H,26,28)
InChIKeyOQGZIAAIPPPYAA-UHFFFAOYSA-N
MW410.81 g/mol
LogP5.17
Rot. Bonds3

About 2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide

2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 4139889) has the molecular formula C22H13ClF2N2O2 and a molecular weight of 410.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID4139889
Molecular FormulaC22H13ClF2N2O2
Molecular Weight410.81 g/mol
Exact Mass410.06
IUPAC Name2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C22H13ClF2N2O2/c23-13-8-10-14(11-9-13)27-12-17(15-4-1-2-5-16(15)22(27)29)21(28)26-20-18(24)6-3-7-19(20)25/h1-12H,(H,26,28)
InChIKeyOQGZIAAIPPPYAA-UHFFFAOYSA-N
XLogP5.17
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.81
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide
CID 4139894
N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 4694947
2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide
CID 71705450
2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide
CID 136720751
2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3613859
2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one
CID 4142158
2-(4-chlorophenyl)-N-cyclohexyl-N-methyl-1-oxoisoquinoline-4-carboxamide
CID 4142154
1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
CID 14891662
N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide
CID 4623063
1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide
CID 91641017
2-bromo-4-chloro-N-(2,6-difluorophenyl)benzamide
CID 113257211
2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one
CID 163211091

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide (CID 4139889) is 2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide is O=C(Nc1c(F)cccc1F)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is OQGZIAAIPPPYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF2N2O2/c23-13-8-10-14(11-9-13)27-12-17(15-4-1-2-5-16(15)22(27)29)21(28)26-20-18(24)6-3-7-19(20)25/h1-12H,(H,26,28).
What are the key properties of 2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide?
2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 410.81 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 4139889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).