1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole

C20H14FN3O2 — CID 146315963

IUPAC1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole
SMILESCc1nc2ccc(-c3ccncc3)c(F)c2n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14FN3O2/c1-12-23-16-4-3-15(13-6-8-22-9-7-13)19(21)20(16)24(12)14-2-5-17-18(10-14)26-11-25-17/h2-10H,11H2,1H3
InChIKeyHGJCWFLLLKOKIY-UHFFFAOYSA-N
MW347.35 g/mol
LogP4.26
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole

1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole (PubChem CID 146315963) has the molecular formula C20H14FN3O2 and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole
PubChem CID146315963
Molecular FormulaC20H14FN3O2
Molecular Weight347.35 g/mol
Exact Mass347.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole
SMILESCc1nc2ccc(-c3ccncc3)c(F)c2n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14FN3O2/c1-12-23-16-4-3-15(13-6-8-22-9-7-13)19(21)20(16)24(12)14-2-5-17-18(10-14)26-11-25-17/h2-10H,11H2,1H3
InChIKeyHGJCWFLLLKOKIY-UHFFFAOYSA-N
XLogP4.26
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole 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 1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole (CID 146315963) is 1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole is Cc1nc2ccc(-c3ccncc3)c(F)c2n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole?
The InChIKey is HGJCWFLLLKOKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2/c1-12-23-16-4-3-15(13-6-8-22-9-7-13)19(21)20(16)24(12)14-2-5-17-18(10-14)26-11-25-17/h2-10H,11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole?
1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole has a molecular weight of 347.35 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole is sourced from PubChem (CID 146315963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).