3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

C28H27FN2O — CID 139319362

IUPAC3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cncc4ccccc34)ccc21
InChIInChI=1S/C28H27FN2O/c1-31(2)15-5-14-28(23-9-11-24(29)12-10-23)27-13-8-20(16-22(27)19-32-28)26-18-30-17-21-6-3-4-7-25(21)26/h3-4,6-13,16-18H,5,14-15,19H2,1-2H3
InChIKeyJZNFGSVKHRILBN-UHFFFAOYSA-N
MW426.54 g/mol
LogP6.16
Rot. Bonds6

About 3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 139319362) has the molecular formula C28H27FN2O and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID139319362
Molecular FormulaC28H27FN2O
Molecular Weight426.54 g/mol
Exact Mass426.21
IUPAC Name3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cncc4ccccc34)ccc21
InChIInChI=1S/C28H27FN2O/c1-31(2)15-5-14-28(23-9-11-24(29)12-10-23)27-13-8-20(16-22(27)19-32-28)26-18-30-17-21-6-3-4-7-25(21)26/h3-4,6-13,16-18H,5,14-15,19H2,1-2H3
InChIKeyJZNFGSVKHRILBN-UHFFFAOYSA-N
XLogP6.16
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 139319362) is 3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cncc4ccccc34)ccc21.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is JZNFGSVKHRILBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O/c1-31(2)15-5-14-28(23-9-11-24(29)12-10-23)27-13-8-20(16-22(27)19-32-28)26-18-30-17-21-6-3-4-7-25(21)26/h3-4,6-13,16-18H,5,14-15,19H2,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 426.54 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-isoquinolin-4-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 139319362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).