N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide

C21H19FN2O — CID 57410245

IUPACN-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide
SMILESCc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCC3)ncc2c1
InChIInChI=1S/C21H19FN2O/c1-13-5-8-18(22)11-19(13)16-7-6-15-10-20(23-12-17(15)9-16)24-21(25)14-3-2-4-14/h5-12,14H,2-4H2,1H3,(H,23,24,25)
InChIKeyFBPUBMIRGMYTSC-UHFFFAOYSA-N
MW334.39 g/mol
LogP5.09
Rot. Bonds3

About N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide

N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide (PubChem CID 57410245) has the molecular formula C21H19FN2O and a molecular weight of 334.39 g/mol. Its IUPAC name is N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide
PubChem CID57410245
Molecular FormulaC21H19FN2O
Molecular Weight334.39 g/mol
Exact Mass334.15
IUPAC NameN-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide
SMILESCc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCC3)ncc2c1
InChIInChI=1S/C21H19FN2O/c1-13-5-8-18(22)11-19(13)16-7-6-15-10-20(23-12-17(15)9-16)24-21(25)14-3-2-4-14/h5-12,14H,2-4H2,1H3,(H,23,24,25)
InChIKeyFBPUBMIRGMYTSC-UHFFFAOYSA-N
XLogP5.09
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.39
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Difenpiramide
CID 100472
N-(5-methylpyridin-2-yl)-2,2-diphenylacetamide
CID 939927
2-(4-isobutylphenyl)-N-(3-methylpyridin-2-yl)propanamide
CID 6612586
1-Ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea
CID 67448852
2-(4-(2-methylpyridin-4-yl)phenyl)-N-(5-phenylpyridin-2-yl)acetamide
CID 46927726
N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135342628
N-(3-methyl-2-pyridinyl)-2,2-diphenylacetamide
CID 4450213
N-[4-(Isoquinolin-7-Yl)pyridin-2-Yl]cyclopropanecarboxamide
CID 91667413
N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide
CID 146014962
trans-N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide
CID 140921451
1-[5-(3-Aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea
CID 162643495
2-phenyl-N-(2-pyridinyl)butanamide
CID 2852795

Frequently Asked Questions

What is the IUPAC name of N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide (CID 57410245) is N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide is Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCC3)ncc2c1.
What is the InChIKey of N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide?
The InChIKey is FBPUBMIRGMYTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O/c1-13-5-8-18(22)11-19(13)16-7-6-15-10-20(23-12-17(15)9-16)24-21(25)14-3-2-4-14/h5-12,14H,2-4H2,1H3,(H,23,24,25).
What are the key properties of N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide?
N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide has a molecular weight of 334.39 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 57410245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).