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

C25H20FN2O+ — CID 147869455

IUPAC8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2nc(F)ccc23)cc1-c1ccccc1
InChIInChI=1S/C25H20FN2O/c1-15-9-10-18-19-11-12-22(26)27-25(19)29-24(18)23(15)21-13-20(16(2)14-28(21)3)17-7-5-4-6-8-17/h4-14H,1-3H3/q+1
InChIKeyQBQJMBCBLHRORA-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.90
Rot. Bonds2

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

8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 147869455) has the molecular formula C25H20FN2O+ and a molecular weight of 383.45 g/mol. Its IUPAC name is 8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID147869455
Molecular FormulaC25H20FN2O+
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2nc(F)ccc23)cc1-c1ccccc1
InChIInChI=1S/C25H20FN2O/c1-15-9-10-18-19-11-12-22(26)27-25(19)29-24(18)23(15)21-13-20(16(2)14-28(21)3)17-7-5-4-6-8-17/h4-14H,1-3H3/q+1
InChIKeyQBQJMBCBLHRORA-UHFFFAOYSA-N
XLogP5.90
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 147869455) is 8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is Cc1c[n+](C)c(-c2c(C)ccc3c2oc2nc(F)ccc23)cc1-c1ccccc1.
What is the InChIKey of 8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is QBQJMBCBLHRORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN2O/c1-15-9-10-18-19-11-12-22(26)27-25(19)29-24(18)23(15)21-13-20(16(2)14-28(21)3)17-7-5-4-6-8-17/h4-14H,1-3H3/q+1.
What are the key properties of 8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 383.45 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 147869455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).