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

C29H28FN2O+ — CID 123184195

IUPAC8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4ccc(F)c(CC(C)C)c4)c[n+]3C)c(C)ccc12
InChIInChI=1S/C29H28FN2O/c1-17(2)14-22-15-20(8-12-25(22)30)21-9-13-26(32(5)16-21)27-18(3)6-10-23-24-11-7-19(4)31-29(24)33-28(23)27/h6-13,15-17H,14H2,1-5H3/q+1
InChIKeyNPVWLGHICNHBRL-UHFFFAOYSA-N
MW439.55 g/mol
LogP7.09
Rot. Bonds4

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

8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 123184195) has the molecular formula C29H28FN2O+ and a molecular weight of 439.55 g/mol. Its IUPAC name is 8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
PubChem CID123184195
Molecular FormulaC29H28FN2O+
Molecular Weight439.55 g/mol
Exact Mass439.22
IUPAC Name8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4ccc(F)c(CC(C)C)c4)c[n+]3C)c(C)ccc12
InChIInChI=1S/C29H28FN2O/c1-17(2)14-22-15-20(8-12-25(22)30)21-9-13-26(32(5)16-21)27-18(3)6-10-23-24-11-7-19(4)31-29(24)33-28(23)27/h6-13,15-17H,14H2,1-5H3/q+1
InChIKeyNPVWLGHICNHBRL-UHFFFAOYSA-N
XLogP7.09
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 57.09
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]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 123184195) is 8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[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]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3ccc(-c4ccc(F)c(CC(C)C)c4)c[n+]3C)c(C)ccc12.
What is the InChIKey of 8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is NPVWLGHICNHBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN2O/c1-17(2)14-22-15-20(8-12-25(22)30)21-9-13-26(32(5)16-21)27-18(3)6-10-23-24-11-7-19(4)31-29(24)33-28(23)27/h6-13,15-17H,14H2,1-5H3/q+1.
What are the key properties of 8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
8-[5-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 439.55 g/mol, XLogP of 7.09, 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]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123184195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).