8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine

C108H96F4N8O4+4 — CID 159247511

IUPAC8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1c(-c2cccc(F)c2)ccc[n+]1C.Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1cc(-c2cccc(F)c2)cc[n+]1C.Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1cc(-c2ccccc2F)cc[n+]1C.Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1ccc(-c2ccccc2F)c[n+]1C
InChIInChI=1S/4C27H24FN2O/c1-16(2)23-13-12-22-21-11-10-17(3)24(26(21)31-27(22)29-23)25-20(9-6-14-30(25)4)18-7-5-8-19(28)15-18;1-16(2)23-11-10-22-21-9-8-17(3)25(26(21)31-27(22)29-23)24-15-19(12-13-30(24)4)18-6-5-7-20(28)14-18;1-16(2)23-13-12-21-20-11-9-17(3)25(26(20)31-27(21)29-23)24-14-10-18(15-30(24)4)19-7-5-6-8-22(19)28;1-16(2)23-12-11-21-20-10-9-17(3)25(26(20)31-27(21)29-23)24-15-18(13-14-30(24)4)19-7-5-6-8-22(19)28/h4*5-16H,1-4H3/q4*+1
InChIKeyXIYHRXYZURJRPN-UHFFFAOYSA-N
MW1646.00 g/mol
LogP26.84
Rot. Bonds12

About 8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine

8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine (PubChem CID 159247511) has the molecular formula C108H96F4N8O4+4 and a molecular weight of 1646.00 g/mol. Its IUPAC name is 8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
PubChem CID159247511
Molecular FormulaC108H96F4N8O4+4
Molecular Weight1646.00 g/mol
Exact Mass1644.75
IUPAC Name8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1c(-c2cccc(F)c2)ccc[n+]1C.Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1cc(-c2cccc(F)c2)cc[n+]1C.Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1cc(-c2ccccc2F)cc[n+]1C.Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1ccc(-c2ccccc2F)c[n+]1C
InChIInChI=1S/4C27H24FN2O/c1-16(2)23-13-12-22-21-11-10-17(3)24(26(21)31-27(22)29-23)25-20(9-6-14-30(25)4)18-7-5-8-19(28)15-18;1-16(2)23-11-10-22-21-9-8-17(3)25(26(21)31-27(22)29-23)24-15-19(12-13-30(24)4)18-6-5-7-20(28)14-18;1-16(2)23-13-12-21-20-11-9-17(3)25(26(20)31-27(21)29-23)24-14-10-18(15-30(24)4)19-7-5-6-8-22(19)28;1-16(2)23-12-11-21-20-10-9-17(3)25(26(20)31-27(21)29-23)24-15-18(13-14-30(24)4)19-7-5-6-8-22(19)28/h4*5-16H,1-4H3/q4*+1
InChIKeyXIYHRXYZURJRPN-UHFFFAOYSA-N
XLogP26.84
TPSA119.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001646.00
LogP ≤ 526.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 159100142
8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 160871442
8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 123754359
8-[3-(3-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(3-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-(3-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158802440
8-[5-(3-fluorophenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 90138381
8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 161091571
2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 169282941
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 140708097
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
8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123785520
2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-[1-methyl-4-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158008138
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455

Frequently Asked Questions

What is the IUPAC name of 8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine (CID 159247511) is 8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1c(-c2cccc(F)c2)ccc[n+]1C.Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1cc(-c2cccc(F)c2)cc[n+]1C.Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1cc(-c2ccccc2F)cc[n+]1C.Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1ccc(-c2ccccc2F)c[n+]1C.
What is the InChIKey of 8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is XIYHRXYZURJRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C27H24FN2O/c1-16(2)23-13-12-22-21-11-10-17(3)24(26(21)31-27(22)29-23)25-20(9-6-14-30(25)4)18-7-5-8-19(28)15-18;1-16(2)23-11-10-22-21-9-8-17(3)25(26(21)31-27(22)29-23)24-15-19(12-13-30(24)4)18-6-5-7-20(28)14-18;1-16(2)23-13-12-21-20-11-9-17(3)25(26(20)31-27(21)29-23)24-14-10-18(15-30(24)4)19-7-5-6-8-22(19)28;1-16(2)23-12-11-21-20-10-9-17(3)25(26(20)31-27(21)29-23)24-15-18(13-14-30(24)4)19-7-5-6-8-22(19)28/h4*5-16H,1-4H3/q4*+1.
What are the key properties of 8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine?
8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1646.00 g/mol, XLogP of 26.84, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 159247511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).