3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile

C21H20FN3O — CID 24953777

IUPAC3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile
SMILESCc1cc(N2CCNCC2)c2oc(C#N)c(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C21H20FN3O/c1-14-9-18-17(12-15-3-2-4-16(22)11-15)20(13-23)26-21(18)19(10-14)25-7-5-24-6-8-25/h2-4,9-11,24H,5-8,12H2,1H3
InChIKeyWBUPXNHBYGAJPW-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.75
Rot. Bonds3

About 3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile

3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile (PubChem CID 24953777) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile
PubChem CID24953777
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile
SMILESCc1cc(N2CCNCC2)c2oc(C#N)c(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C21H20FN3O/c1-14-9-18-17(12-15-3-2-4-16(22)11-15)20(13-23)26-21(18)19(10-14)25-7-5-24-6-8-25/h2-4,9-11,24H,5-8,12H2,1H3
InChIKeyWBUPXNHBYGAJPW-UHFFFAOYSA-N
XLogP3.75
TPSA52.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile (CID 24953777) is 3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile is Cc1cc(N2CCNCC2)c2oc(C#N)c(Cc3cccc(F)c3)c2c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile?
The InChIKey is WBUPXNHBYGAJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-14-9-18-17(12-15-3-2-4-16(22)11-15)20(13-23)26-21(18)19(10-14)25-7-5-24-6-8-25/h2-4,9-11,24H,5-8,12H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile?
3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile has a molecular weight of 349.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-5-methyl-7-piperazin-1-yl-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 24953777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).