2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide

C25H18F4N2O2 — CID 91162235

IUPAC2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)NCc2cccc(F)c2)c2cccc(F)c2c(=O)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C25H18F4N2O2/c1-14-22(24(32)30-12-15-4-2-5-17(26)10-15)18-6-3-7-20(28)23(18)25(33)31(14)13-16-8-9-19(27)21(29)11-16/h2-11H,12-13H2,1H3,(H,30,32)
InChIKeyKUQMUHPCVWCMPO-UHFFFAOYSA-N
MW454.42 g/mol
LogP4.84
Rot. Bonds5

About 2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide

2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 91162235) has the molecular formula C25H18F4N2O2 and a molecular weight of 454.42 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide
PubChem CID91162235
Molecular FormulaC25H18F4N2O2
Molecular Weight454.42 g/mol
Exact Mass454.13
IUPAC Name2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)NCc2cccc(F)c2)c2cccc(F)c2c(=O)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C25H18F4N2O2/c1-14-22(24(32)30-12-15-4-2-5-17(26)10-15)18-6-3-7-20(28)23(18)25(33)31(14)13-16-8-9-19(27)21(29)11-16/h2-11H,12-13H2,1H3,(H,30,32)
InChIKeyKUQMUHPCVWCMPO-UHFFFAOYSA-N
XLogP4.84
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide with MolForge

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Related Compounds

8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide
CID 90709678
8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-(1,2-oxazol-5-ylmethyl)-1-oxoisoquinoline-4-carboxamide
CID 90977497
cyclobutane;N-[(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
CID 143979359
N-[(3,4-difluorophenyl)methyl]-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide
CID 24804940
N-[(2-cyclopropyl-4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
CID 67006663
2-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]acetamide
CID 47161047
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide
CID 59762391
[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid
CID 59362353
N-[(2-cyclopropyl-3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
CID 67006392
N-[(3-fluorophenyl)methyl]-5-methoxy-1,2-dimethylindole-3-carboxamide
CID 24804939
N-[(3-fluorophenyl)methyl]-2-methyl-5-(2-methylpropyl)-4-oxothieno[3,2-c]pyridine-3-carboxamide
CID 53167280
N-[(3,4-difluorophenyl)methyl]-2-phenylacetamide
CID 110781029

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide (CID 91162235) is 2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide is Cc1c(C(=O)NCc2cccc(F)c2)c2cccc(F)c2c(=O)n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is KUQMUHPCVWCMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N2O2/c1-14-22(24(32)30-12-15-4-2-5-17(26)10-15)18-6-3-7-20(28)23(18)25(33)31(14)13-16-8-9-19(27)21(29)11-16/h2-11H,12-13H2,1H3,(H,30,32).
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide?
2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 454.42 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 91162235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).