2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C22H22FN2O+ — CID 149422984

IUPAC2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(nc1F)oc1c(-c3ccc(C(C)C)c[n+]3C)c(C)ccc12
InChIInChI=1S/C22H22FN2O/c1-12(2)15-7-9-18(25(5)11-15)19-13(3)6-8-16-17-10-14(4)21(23)24-22(17)26-20(16)19/h6-12H,1-5H3/q+1
InChIKeyFXTILVSBCIPYIB-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.35
Rot. Bonds2

About 2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 149422984) has the molecular formula C22H22FN2O+ and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID149422984
Molecular FormulaC22H22FN2O+
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(nc1F)oc1c(-c3ccc(C(C)C)c[n+]3C)c(C)ccc12
InChIInChI=1S/C22H22FN2O/c1-12(2)15-7-9-18(25(5)11-15)19-13(3)6-8-16-17-10-14(4)21(23)24-22(17)26-20(16)19/h6-12H,1-5H3/q+1
InChIKeyFXTILVSBCIPYIB-UHFFFAOYSA-N
XLogP5.35
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine 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 2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 149422984) is 2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1cc2c(nc1F)oc1c(-c3ccc(C(C)C)c[n+]3C)c(C)ccc12.
What is the InChIKey of 2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is FXTILVSBCIPYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN2O/c1-12(2)15-7-9-18(25(5)11-15)19-13(3)6-8-16-17-10-14(4)21(23)24-22(17)26-20(16)19/h6-12H,1-5H3/q+1.
What are the key properties of 2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 349.43 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 149422984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).