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

C25H19F2N2O+ — CID 123354248

IUPAC8-[5-(2,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4ccc(F)cc4F)c[n+]3C)c(C)ccc12
InChIInChI=1S/C25H19F2N2O/c1-14-4-8-19-20-9-5-15(2)28-25(20)30-24(19)23(14)22-11-6-16(13-29(22)3)18-10-7-17(26)12-21(18)27/h4-13H,1-3H3/q+1
InChIKeyAWXYNXODZNATHF-UHFFFAOYSA-N
MW401.44 g/mol
LogP6.03
Rot. Bonds2

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

8-[5-(2,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 123354248) has the molecular formula C25H19F2N2O+ and a molecular weight of 401.44 g/mol. Its IUPAC name is 8-[5-(2,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[5-(2,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
PubChem CID123354248
Molecular FormulaC25H19F2N2O+
Molecular Weight401.44 g/mol
Exact Mass401.15
IUPAC Name8-[5-(2,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4ccc(F)cc4F)c[n+]3C)c(C)ccc12
InChIInChI=1S/C25H19F2N2O/c1-14-4-8-19-20-9-5-15(2)28-25(20)30-24(19)23(14)22-11-6-16(13-29(22)3)18-10-7-17(26)12-21(18)27/h4-13H,1-3H3/q+1
InChIKeyAWXYNXODZNATHF-UHFFFAOYSA-N
XLogP6.03
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benzofuran-2-yl]-ethyl}-amine
CID 44247935
US10087191, Example 90
CID 124148331
N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]dibenzofuran-3-carboxamide
CID 134142008
N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]dibenzofuran-3-carboxamide
CID 134150726
[4-(Pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone
CID 24817440
1-Dibenzofuran-4-ylisoquinoline
CID 459769
2-(Dibenzo[b,d]furan-4-yl)pyridine
CID 59500175
6-Phenyl-[1]benzofuro[2,3-b]pyridine
CID 90139282
(4-Fluoro-4-pyridin-2-ylpiperidin-1-yl)-(2-methyl-1-benzofuran-3-yl)methanone
CID 137982090
1-Cyclopentyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9802972
1-cyclohexyl-4-[4-(6-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9803619
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)azepan-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9805022

Frequently Asked Questions

What is the IUPAC name of 8-[5-(2,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[5-(2,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 123354248) is 8-[5-(2,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[5-(2,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[5-(2,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3ccc(-c4ccc(F)cc4F)c[n+]3C)c(C)ccc12.
What is the InChIKey of 8-[5-(2,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is AWXYNXODZNATHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N2O/c1-14-4-8-19-20-9-5-15(2)28-25(20)30-24(19)23(14)22-11-6-16(13-29(22)3)18-10-7-17(26)12-21(18)27/h4-13H,1-3H3/q+1.
What are the key properties of 8-[5-(2,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
8-[5-(2,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 401.44 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(2,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123354248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).