1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile

C29H26FN3O — CID 72793661

IUPAC1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
SMILESCN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccnc2ccccc12
InChIInChI=1S/C29H26FN3O/c1-33(19-22-13-15-32-28-6-3-2-5-26(22)28)16-4-14-29(24-8-10-25(30)11-9-24)27-12-7-21(18-31)17-23(27)20-34-29/h2-3,5-13,15,17H,4,14,16,19-20H2,1H3
InChIKeyWDIYPFOLXZCCCR-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.93
Rot. Bonds7

About 1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile

1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile (PubChem CID 72793661) has the molecular formula C29H26FN3O and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
PubChem CID72793661
Molecular FormulaC29H26FN3O
Molecular Weight451.55 g/mol
Exact Mass451.21
IUPAC Name1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
SMILESCN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccnc2ccccc12
InChIInChI=1S/C29H26FN3O/c1-33(19-22-13-15-32-28-6-3-2-5-26(22)28)16-4-14-29(24-8-10-25(30)11-9-24)27-12-7-21(18-31)17-23(27)20-34-29/h2-3,5-13,15,17H,4,14,16,19-20H2,1H3
InChIKeyWDIYPFOLXZCCCR-UHFFFAOYSA-N
XLogP5.93
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile (CID 72793661) is 1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile is CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccnc2ccccc12.
What is the InChIKey of 1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?
The InChIKey is WDIYPFOLXZCCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O/c1-33(19-22-13-15-32-28-6-3-2-5-26(22)28)16-4-14-29(24-8-10-25(30)11-9-24)27-12-7-21(18-31)17-23(27)20-34-29/h2-3,5-13,15,17H,4,14,16,19-20H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?
1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile has a molecular weight of 451.55 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 72793661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).