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

C21H19F2N2O+ — CID 148750428

IUPAC2,5-difluoro-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(F)c2c(oc3nc(F)ccc32)c1-c1ccc(C(C)C)c[n+]1C
InChIInChI=1S/C21H19F2N2O/c1-11(2)13-5-7-16(25(4)10-13)18-12(3)9-15(22)19-14-6-8-17(23)24-21(14)26-20(18)19/h5-11H,1-4H3/q+1
InChIKeyDMKCOKOLVBLCOW-UHFFFAOYSA-N
MW353.39 g/mol
LogP5.18
Rot. Bonds2

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

2,5-difluoro-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 148750428) has the molecular formula C21H19F2N2O+ and a molecular weight of 353.39 g/mol. Its IUPAC name is 2,5-difluoro-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,5-difluoro-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID148750428
Molecular FormulaC21H19F2N2O+
Molecular Weight353.39 g/mol
Exact Mass353.15
IUPAC Name2,5-difluoro-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(F)c2c(oc3nc(F)ccc32)c1-c1ccc(C(C)C)c[n+]1C
InChIInChI=1S/C21H19F2N2O/c1-11(2)13-5-7-16(25(4)10-13)18-12(3)9-15(22)19-14-6-8-17(23)24-21(14)26-20(18)19/h5-11H,1-4H3/q+1
InChIKeyDMKCOKOLVBLCOW-UHFFFAOYSA-N
XLogP5.18
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.39
LogP ≤ 55.18
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 2,5-difluoro-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,5-difluoro-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 148750428) is 2,5-difluoro-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,5-difluoro-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,5-difluoro-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1cc(F)c2c(oc3nc(F)ccc32)c1-c1ccc(C(C)C)c[n+]1C.
What is the InChIKey of 2,5-difluoro-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is DMKCOKOLVBLCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N2O/c1-11(2)13-5-7-16(25(4)10-13)18-12(3)9-15(22)19-14-6-8-17(23)24-21(14)26-20(18)19/h5-11H,1-4H3/q+1.
What are the key properties of 2,5-difluoro-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
2,5-difluoro-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 353.39 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 148750428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).