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

C36H32FN2O+ — CID 123824624

IUPAC8-[3-(4-cyclopentylphenyl)-5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3c(-c4ccc(C5CCCC5)cc4)cc(-c4ccccc4F)c[n+]3C)c(C)ccc12
InChIInChI=1S/C36H32FN2O/c1-22-12-18-29-30-19-13-23(2)38-36(30)40-35(29)33(22)34-31(26-16-14-25(15-17-26)24-8-4-5-9-24)20-27(21-39(34)3)28-10-6-7-11-32(28)37/h6-7,10-21,24H,4-5,8-9H2,1-3H3/q+1
InChIKeyQEIVBZFFVRUUNC-UHFFFAOYSA-N
MW527.66 g/mol
LogP9.22
Rot. Bonds4

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

8-[3-(4-cyclopentylphenyl)-5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 123824624) has the molecular formula C36H32FN2O+ and a molecular weight of 527.66 g/mol. Its IUPAC name is 8-[3-(4-cyclopentylphenyl)-5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[3-(4-cyclopentylphenyl)-5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
PubChem CID123824624
Molecular FormulaC36H32FN2O+
Molecular Weight527.66 g/mol
Exact Mass527.25
IUPAC Name8-[3-(4-cyclopentylphenyl)-5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3c(-c4ccc(C5CCCC5)cc4)cc(-c4ccccc4F)c[n+]3C)c(C)ccc12
InChIInChI=1S/C36H32FN2O/c1-22-12-18-29-30-19-13-23(2)38-36(30)40-35(29)33(22)34-31(26-16-14-25(15-17-26)24-8-4-5-9-24)20-27(21-39(34)3)28-10-6-7-11-32(28)37/h6-7,10-21,24H,4-5,8-9H2,1-3H3/q+1
InChIKeyQEIVBZFFVRUUNC-UHFFFAOYSA-N
XLogP9.22
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]dibenzofuran-3-carboxamide
CID 134142008
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-(5-fluoro-2-methyl-1-benzofuran-7-yl)azepan-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9805022
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-2,3-dihydropyrrol-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9824828
1-Cyclohexyl-4-[4-(6-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9868302
1-Cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9911531
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9912208
1-Cyclohexyl-4-[5-(5-fluoro-2-methyl-1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9912783
3-[1-[2-(1-Benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyridin-3-ylindole
CID 10239365
N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-2-[6-(trifluoromethyl)pyridin-3-yl]-1-benzofuran-5-carboxamide
CID 10283013
1-cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 12044148
1-Cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 22951445

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-cyclopentylphenyl)-5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[3-(4-cyclopentylphenyl)-5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 123824624) is 8-[3-(4-cyclopentylphenyl)-5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[3-(4-cyclopentylphenyl)-5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[3-(4-cyclopentylphenyl)-5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3c(-c4ccc(C5CCCC5)cc4)cc(-c4ccccc4F)c[n+]3C)c(C)ccc12.
What is the InChIKey of 8-[3-(4-cyclopentylphenyl)-5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is QEIVBZFFVRUUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN2O/c1-22-12-18-29-30-19-13-23(2)38-36(30)40-35(29)33(22)34-31(26-16-14-25(15-17-26)24-8-4-5-9-24)20-27(21-39(34)3)28-10-6-7-11-32(28)37/h6-7,10-21,24H,4-5,8-9H2,1-3H3/q+1.
What are the key properties of 8-[3-(4-cyclopentylphenyl)-5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
8-[3-(4-cyclopentylphenyl)-5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 527.66 g/mol, XLogP of 9.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-cyclopentylphenyl)-5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123824624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).