2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide

C24H24F2N2O2 — CID 98478101

IUPAC2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C24H24F2N2O2/c1-14-6-5-9-21(15(14)2)27-23(29)19-13-28(22-11-10-16(25)12-20(22)26)24(30)18-8-4-3-7-17(18)19/h3-4,7-8,10-15,21H,5-6,9H2,1-2H3,(H,27,29)/t14-,15+,21-/m1/s1
InChIKeyJUEMYTNVESOTIR-LRAJWGHMSA-N
MW410.46 g/mol
LogP4.82
Rot. Bonds3

About 2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide

2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide (PubChem CID 98478101) has the molecular formula C24H24F2N2O2 and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide
PubChem CID98478101
Molecular FormulaC24H24F2N2O2
Molecular Weight410.46 g/mol
Exact Mass410.18
IUPAC Name2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C24H24F2N2O2/c1-14-6-5-9-21(15(14)2)27-23(29)19-13-28(22-11-10-16(25)12-20(22)26)24(30)18-8-4-3-7-17(18)19/h3-4,7-8,10-15,21H,5-6,9H2,1-2H3,(H,27,29)/t14-,15+,21-/m1/s1
InChIKeyJUEMYTNVESOTIR-LRAJWGHMSA-N
XLogP4.82
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide with MolForge

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Related Compounds

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)-4-(2-methylpiperidine-1-carbonyl)isoquinolin-1-one
CID 23987235
2-methyl-N-(2-methylcyclohexyl)-1-oxoisoquinoline-4-carboxamide
CID 4288589
2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide
CID 23987423
N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide
CID 4623063
N-(2,3-dimethylcyclohexyl)-2-phenylquinoline-4-carboxamide
CID 5141902
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2,6-difluorobenzamide
CID 124811505
2-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide
CID 4625887
N-(2,3-dimethylcyclohexyl)-2-fluoro-3-methylbenzamide
CID 80718134
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92652877
N-(2,3-dimethylcyclopentyl)-2-fluorobenzamide
CID 64907181

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide (CID 98478101) is 2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12.
What is the InChIKey of 2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide?
The InChIKey is JUEMYTNVESOTIR-LRAJWGHMSA-N. The full InChI is InChI=1S/C24H24F2N2O2/c1-14-6-5-9-21(15(14)2)27-23(29)19-13-28(22-11-10-16(25)12-20(22)26)24(30)18-8-4-3-7-17(18)19/h3-4,7-8,10-15,21H,5-6,9H2,1-2H3,(H,27,29)/t14-,15+,21-/m1/s1.
What are the key properties of 2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide?
2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide has a molecular weight of 410.46 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 98478101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).