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

C30H22FN2O+ — CID 164849586

IUPAC5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(F)c2c(oc3nc(-c4cccc(-c5ccccc5)c4)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C30H22FN2O/c1-19-17-24(31)28-23-14-15-25(22-12-8-11-21(18-22)20-9-4-3-5-10-20)32-30(23)34-29(28)27(19)26-13-6-7-16-33(26)2/h3-18H,1-2H3/q+1
InChIKeyRHXOZPKYLRYONL-UHFFFAOYSA-N
MW445.52 g/mol
LogP7.25
Rot. Bonds3

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

5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 164849586) has the molecular formula C30H22FN2O+ and a molecular weight of 445.52 g/mol. Its IUPAC name is 5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
PubChem CID164849586
Molecular FormulaC30H22FN2O+
Molecular Weight445.52 g/mol
Exact Mass445.17
IUPAC Name5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(F)c2c(oc3nc(-c4cccc(-c5ccccc5)c4)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C30H22FN2O/c1-19-17-24(31)28-23-14-15-25(22-12-8-11-21(18-22)20-9-4-3-5-10-20)32-30(23)34-29(28)27(19)26-13-6-7-16-33(26)2/h3-18H,1-2H3/q+1
InChIKeyRHXOZPKYLRYONL-UHFFFAOYSA-N
XLogP7.25
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-phenyl-[1]benzofuro[2,3-b]pyridine
CID 164798137
5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 153464737
2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464847
7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 164797464
2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 164849663
2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464396
8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464811
2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077209
2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213
2-[7-fluoro-3-methyl-6-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849664
2-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123627897
8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 164849883

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine (CID 164849586) is 5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine is Cc1cc(F)c2c(oc3nc(-c4cccc(-c5ccccc5)c4)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is RHXOZPKYLRYONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN2O/c1-19-17-24(31)28-23-14-15-25(22-12-8-11-21(18-22)20-9-4-3-5-10-20)32-30(23)34-29(28)27(19)26-13-6-7-16-33(26)2/h3-18H,1-2H3/q+1.
What are the key properties of 5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine?
5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 445.52 g/mol, XLogP of 7.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 164849586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).