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

C24H18FN2O+ — CID 123545490

IUPAC8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(F)cc2)cc[n+]1C
InChIInChI=1S/C24H18FN2O/c1-15-5-10-19-20-4-3-12-26-24(20)28-23(19)22(15)21-14-17(11-13-27(21)2)16-6-8-18(25)9-7-16/h3-14H,1-2H3/q+1
InChIKeyXYIUKNWMWXASCB-UHFFFAOYSA-N
MW369.42 g/mol
LogP5.59
Rot. Bonds2

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

8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 123545490) has the molecular formula C24H18FN2O+ and a molecular weight of 369.42 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID123545490
Molecular FormulaC24H18FN2O+
Molecular Weight369.42 g/mol
Exact Mass369.14
IUPAC Name8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(F)cc2)cc[n+]1C
InChIInChI=1S/C24H18FN2O/c1-15-5-10-19-20-4-3-12-26-24(20)28-23(19)22(15)21-14-17(11-13-27(21)2)16-6-8-18(25)9-7-16/h3-14H,1-2H3/q+1
InChIKeyXYIUKNWMWXASCB-UHFFFAOYSA-N
XLogP5.59
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.59
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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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 123545490) is 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(F)cc2)cc[n+]1C.
What is the InChIKey of 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is XYIUKNWMWXASCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN2O/c1-15-5-10-19-20-4-3-12-26-24(20)28-23(19)22(15)21-14-17(11-13-27(21)2)16-6-8-18(25)9-7-16/h3-14H,1-2H3/q+1.
What are the key properties of 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 369.42 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123545490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).