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

C27H24FN2O+ — CID 123151129

IUPAC8-[4-(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-c1cc(-c2ccccc2F)cc[n+]1C
InChIInChI=1S/C27H24FN2O/c1-16(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/h5-16H,1-4H3/q+1
InChIKeyXDNWWUKRVMOZDI-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.71
Rot. Bonds3

About 8-[4-(2-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 (PubChem CID 123151129) has the molecular formula C27H24FN2O+ and a molecular weight of 411.50 g/mol. Its IUPAC name is 8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
PubChem CID123151129
Molecular FormulaC27H24FN2O+
Molecular Weight411.50 g/mol
Exact Mass411.19
IUPAC Name8-[4-(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-c1cc(-c2ccccc2F)cc[n+]1C
InChIInChI=1S/C27H24FN2O/c1-16(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/h5-16H,1-4H3/q+1
InChIKeyXDNWWUKRVMOZDI-UHFFFAOYSA-N
XLogP6.71
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benzofuran-2-yl]-ethyl}-amine
CID 44247935
N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]dibenzofuran-3-carboxamide
CID 134142008
N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]dibenzofuran-3-carboxamide
CID 134150726
[4-(Pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone
CID 24817440
1-Dibenzofuran-4-ylisoquinoline
CID 459769
2-(Dibenzo[b,d]furan-4-yl)pyridine
CID 59500175
6-Phenyl-[1]benzofuro[2,3-b]pyridine
CID 90139282
(4-Fluoro-4-pyridin-2-ylpiperidin-1-yl)-(2-methyl-1-benzofuran-3-yl)methanone
CID 137982090
1-Cyclopentyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9802972
1-cyclohexyl-4-[4-(6-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9803619
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)azepan-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9805022
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-2,3-dihydropyrrol-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9824828

Frequently Asked Questions

What is the IUPAC name of 8-[4-(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-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine (CID 123151129) is 8-[4-(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-[4-(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-[4-(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-c1cc(-c2ccccc2F)cc[n+]1C.
What is the InChIKey of 8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is XDNWWUKRVMOZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN2O/c1-16(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/h5-16H,1-4H3/q+1.
What are the key properties of 8-[4-(2-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 has a molecular weight of 411.50 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(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 123151129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).