2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide

C22H15F2N3O2 — CID 23936227

IUPAC2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide
SMILESO=C(NCc1cccnc1)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C22H15F2N3O2/c23-15-7-8-20(19(24)10-15)27-13-18(16-5-1-2-6-17(16)22(27)29)21(28)26-12-14-4-3-9-25-11-14/h1-11,13H,12H2,(H,26,28)
InChIKeyBUZFIIOZHLKAFO-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.59
Rot. Bonds4

About 2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide

2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide (PubChem CID 23936227) has the molecular formula C22H15F2N3O2 and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide
PubChem CID23936227
Molecular FormulaC22H15F2N3O2
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide
SMILESO=C(NCc1cccnc1)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C22H15F2N3O2/c23-15-7-8-20(19(24)10-15)27-13-18(16-5-1-2-6-17(16)22(27)29)21(28)26-12-14-4-3-9-25-11-14/h1-11,13H,12H2,(H,26,28)
InChIKeyBUZFIIOZHLKAFO-UHFFFAOYSA-N
XLogP3.59
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide
CID 23987423
2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 741479
1-(4-fluorophenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,8-naphthyridine-3-carboxamide
CID 70011453
5-N-(2,4-difluorophenyl)-3-N-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 109106077
5-amino-2,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 61095317
2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 1204787
2-fluoro-5-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 62509197
3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide
CID 91448105
N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
2-fluoro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 107358424
2-[(4-fluorophenyl)methoxy]-N-(pyridin-3-ylmethyl)benzamide
CID 8851794
7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
CID 172904800

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide?
The IUPAC name of 2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide (CID 23936227) is 2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide is O=C(NCc1cccnc1)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide?
The InChIKey is BUZFIIOZHLKAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O2/c23-15-7-8-20(19(24)10-15)27-13-18(16-5-1-2-6-17(16)22(27)29)21(28)26-12-14-4-3-9-25-11-14/h1-11,13H,12H2,(H,26,28).
What are the key properties of 2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide?
2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide has a molecular weight of 391.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 23936227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).