N-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide

C21H20FIN2O — CID 57124281

IUPACN-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide
SMILESCC(CCF)NC(=O)c1cc2ccccc2c(Cc2ccc(I)cc2)n1
InChIInChI=1S/C21H20FIN2O/c1-14(10-11-22)24-21(26)20-13-16-4-2-3-5-18(16)19(25-20)12-15-6-8-17(23)9-7-15/h2-9,13-14H,10-12H2,1H3,(H,24,26)
InChIKeyWDBUVQFPTKQSBG-UHFFFAOYSA-N
MW462.31 g/mol
LogP4.91
Rot. Bonds6

About N-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide

N-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide (PubChem CID 57124281) has the molecular formula C21H20FIN2O and a molecular weight of 462.31 g/mol. Its IUPAC name is N-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide
PubChem CID57124281
Molecular FormulaC21H20FIN2O
Molecular Weight462.31 g/mol
Exact Mass462.06
IUPAC NameN-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide
SMILESCC(CCF)NC(=O)c1cc2ccccc2c(Cc2ccc(I)cc2)n1
InChIInChI=1S/C21H20FIN2O/c1-14(10-11-22)24-21(26)20-13-16-4-2-3-5-18(16)19(25-20)12-15-6-8-17(23)9-7-15/h2-9,13-14H,10-12H2,1H3,(H,24,26)
InChIKeyWDBUVQFPTKQSBG-UHFFFAOYSA-N
XLogP4.91
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide
CID 43372252
N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide
CID 15740682
N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide
CID 115408617
N-[4-(4-iodophenyl)butan-2-yl]benzamide
CID 132547584
N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
CID 10947695
4-amino-N-[1-(dimethylamino)propan-2-yl]quinoline-2-carboxamide
CID 82945143
2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide
CID 56820586
4-amino-N-(4-methylsulfanylbutan-2-yl)quinoline-2-carboxamide
CID 115751987
N-[1-(dimethylamino)propan-2-yl]-4-(methylamino)quinoline-2-carboxamide
CID 82940781
4-amino-N-(4-methylpentan-2-yl)quinoline-2-carboxamide
CID 63375215
1-(2-chlorophenyl)-N-propan-2-ylisoquinoline-3-carboxamide
CID 10925336
4-methyl-N-propan-2-ylbenzo[f]isoquinoline-2-carboxamide
CID 101112912

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide?
The IUPAC name of N-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide (CID 57124281) is N-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide is CC(CCF)NC(=O)c1cc2ccccc2c(Cc2ccc(I)cc2)n1.
What is the InChIKey of N-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide?
The InChIKey is WDBUVQFPTKQSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FIN2O/c1-14(10-11-22)24-21(26)20-13-16-4-2-3-5-18(16)19(25-20)12-15-6-8-17(23)9-7-15/h2-9,13-14H,10-12H2,1H3,(H,24,26).
What are the key properties of N-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide?
N-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide has a molecular weight of 462.31 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 57124281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).