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

C22H22FN2O+ — CID 149293212

IUPAC2-fluoro-4,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)cc(C)c32)c1-c1ccc(C(C)C)c[n+]1C
InChIInChI=1S/C22H22FN2O/c1-12(2)15-7-9-17(25(5)11-15)20-13(3)6-8-16-19-14(4)10-18(23)24-22(19)26-21(16)20/h6-12H,1-5H3/q+1
InChIKeyVRTRRLSXKFVSAT-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.35
Rot. Bonds2

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

2-fluoro-4,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 149293212) has the molecular formula C22H22FN2O+ and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-fluoro-4,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-fluoro-4,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID149293212
Molecular FormulaC22H22FN2O+
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-fluoro-4,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)cc(C)c32)c1-c1ccc(C(C)C)c[n+]1C
InChIInChI=1S/C22H22FN2O/c1-12(2)15-7-9-17(25(5)11-15)20-13(3)6-8-16-19-14(4)10-18(23)24-22(19)26-21(16)20/h6-12H,1-5H3/q+1
InChIKeyVRTRRLSXKFVSAT-UHFFFAOYSA-N
XLogP5.35
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.35
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 2-fluoro-4,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-fluoro-4,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 149293212) is 2-fluoro-4,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-fluoro-4,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-fluoro-4,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)cc(C)c32)c1-c1ccc(C(C)C)c[n+]1C.
What is the InChIKey of 2-fluoro-4,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is VRTRRLSXKFVSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN2O/c1-12(2)15-7-9-17(25(5)11-15)20-13(3)6-8-16-19-14(4)10-18(23)24-22(19)26-21(16)20/h6-12H,1-5H3/q+1.
What are the key properties of 2-fluoro-4,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
2-fluoro-4,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 349.43 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 149293212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).