8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

C28H26FN2O+ — CID 123192432

IUPAC8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3ncccc32)c1-c1ccc(-c2ccc(F)c(CC(C)C)c2)c[n+]1C
InChIInChI=1S/C28H26FN2O/c1-17(2)14-21-15-19(8-11-24(21)29)20-9-12-25(31(4)16-20)26-18(3)7-10-22-23-6-5-13-30-28(23)32-27(22)26/h5-13,15-17H,14H2,1-4H3/q+1
InChIKeyHXTHQMJNRNMVNT-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.79
Rot. Bonds4

About 8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 123192432) has the molecular formula C28H26FN2O+ and a molecular weight of 425.53 g/mol. Its IUPAC name is 8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID123192432
Molecular FormulaC28H26FN2O+
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3ncccc32)c1-c1ccc(-c2ccc(F)c(CC(C)C)c2)c[n+]1C
InChIInChI=1S/C28H26FN2O/c1-17(2)14-21-15-19(8-11-24(21)29)20-9-12-25(31(4)16-20)26-18(3)7-10-22-23-6-5-13-30-28(23)32-27(22)26/h5-13,15-17H,14H2,1-4H3/q+1
InChIKeyHXTHQMJNRNMVNT-UHFFFAOYSA-N
XLogP6.79
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.79
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-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 123192432) is 8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3ncccc32)c1-c1ccc(-c2ccc(F)c(CC(C)C)c2)c[n+]1C.
What is the InChIKey of 8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is HXTHQMJNRNMVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN2O/c1-17(2)14-21-15-19(8-11-24(21)29)20-9-12-25(31(4)16-20)26-18(3)7-10-22-23-6-5-13-30-28(23)32-27(22)26/h5-13,15-17H,14H2,1-4H3/q+1.
What are the key properties of 8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 425.53 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123192432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).