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

C27H26FN3O — CID 138679161

IUPAC3-[1-(4-fluorophenyl)-5-quinoxalin-2-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cnc4ccccc4n3)ccc21
InChIInChI=1S/C27H26FN3O/c1-31(2)15-5-14-27(21-9-11-22(28)12-10-21)23-13-8-19(16-20(23)18-32-27)26-17-29-24-6-3-4-7-25(24)30-26/h3-4,6-13,16-17H,5,14-15,18H2,1-2H3
InChIKeyQTZKSHVBXJGKPQ-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.55
Rot. Bonds6

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

3-[1-(4-fluorophenyl)-5-quinoxalin-2-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 138679161) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-quinoxalin-2-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-quinoxalin-2-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID138679161
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name3-[1-(4-fluorophenyl)-5-quinoxalin-2-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cnc4ccccc4n3)ccc21
InChIInChI=1S/C27H26FN3O/c1-31(2)15-5-14-27(21-9-11-22(28)12-10-21)23-13-8-19(16-20(23)18-32-27)26-17-29-24-6-3-4-7-25(24)30-26/h3-4,6-13,16-17H,5,14-15,18H2,1-2H3
InChIKeyQTZKSHVBXJGKPQ-UHFFFAOYSA-N
XLogP5.55
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-quinoxalin-2-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-quinoxalin-2-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 138679161) is 3-[1-(4-fluorophenyl)-5-quinoxalin-2-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-quinoxalin-2-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-quinoxalin-2-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cnc4ccccc4n3)ccc21.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-quinoxalin-2-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is QTZKSHVBXJGKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O/c1-31(2)15-5-14-27(21-9-11-22(28)12-10-21)23-13-8-19(16-20(23)18-32-27)26-17-29-24-6-3-4-7-25(24)30-26/h3-4,6-13,16-17H,5,14-15,18H2,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)-5-quinoxalin-2-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[1-(4-fluorophenyl)-5-quinoxalin-2-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 427.52 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-quinoxalin-2-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 138679161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).