2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C19H15F2N2O+ — CID 153464847

IUPAC2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(F)c2c(oc3nc(F)cc(C)c32)c1-c1cccc[n+]1C
InChIInChI=1S/C19H15F2N2O/c1-10-8-12(20)17-16-11(2)9-14(21)22-19(16)24-18(17)15(10)13-6-4-5-7-23(13)3/h4-9H,1-3H3/q+1
InChIKeyMPXSQUGJTFBEIJ-UHFFFAOYSA-N
MW325.34 g/mol
LogP4.37
Rot. Bonds1

About 2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464847) has the molecular formula C19H15F2N2O+ and a molecular weight of 325.34 g/mol. Its IUPAC name is 2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID153464847
Molecular FormulaC19H15F2N2O+
Molecular Weight325.34 g/mol
Exact Mass325.11
IUPAC Name2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(F)c2c(oc3nc(F)cc(C)c32)c1-c1cccc[n+]1C
InChIInChI=1S/C19H15F2N2O/c1-10-8-12(20)17-16-11(2)9-14(21)22-19(16)24-18(17)15(10)13-6-4-5-7-23(13)3/h4-9H,1-3H3/q+1
InChIKeyMPXSQUGJTFBEIJ-UHFFFAOYSA-N
XLogP4.37
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 54.37
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 2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 153464737
5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 164849586
2-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123627897
2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464526
2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077209
2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213
2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464396
2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium
CID 140827689
8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464308
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-5-carbonitrile
CID 154615999
1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium
CID 148768297
8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464811

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 153464847) is 2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1cc(F)c2c(oc3nc(F)cc(C)c32)c1-c1cccc[n+]1C.
What is the InChIKey of 2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is MPXSQUGJTFBEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N2O/c1-10-8-12(20)17-16-11(2)9-14(21)22-19(16)24-18(17)15(10)13-6-4-5-7-23(13)3/h4-9H,1-3H3/q+1.
What are the key properties of 2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 325.34 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).