7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline

C29H26FN2O+ — CID 166051850

IUPAC7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)N(C)CCC5)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C29H26FN2O/c1-18-9-12-21-22-13-14-23(30)27(20-11-10-19-7-6-16-32(3)25(19)17-20)29(22)33-28(21)26(18)24-8-4-5-15-31(24)2/h4-5,8-15,17H,6-7,16H2,1-3H3/q+1
InChIKeyRZUSRSUCONNLOL-UHFFFAOYSA-N
MW437.54 g/mol
LogP6.57
Rot. Bonds2

About 7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline

7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline (PubChem CID 166051850) has the molecular formula C29H26FN2O+ and a molecular weight of 437.54 g/mol. Its IUPAC name is 7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline
PubChem CID166051850
Molecular FormulaC29H26FN2O+
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Name7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)N(C)CCC5)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C29H26FN2O/c1-18-9-12-21-22-13-14-23(30)27(20-11-10-19-7-6-16-32(3)25(19)17-20)29(22)33-28(21)26(18)24-8-4-5-15-31(24)2/h4-5,8-15,17H,6-7,16H2,1-3H3/q+1
InChIKeyRZUSRSUCONNLOL-UHFFFAOYSA-N
XLogP6.57
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.57
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

7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051722
5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole
CID 166051306
4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-7-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166052159
2-[6-(2-cyclohexyl-2,3-dihydro-1H-inden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051640
2-[6-(6-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051175
2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051656
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
[4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane
CID 166038418
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317

Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline (CID 166051850) is 7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline is Cc1ccc2c(oc3c(-c4ccc5c(c4)N(C)CCC5)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is RZUSRSUCONNLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN2O/c1-18-9-12-21-22-13-14-23(30)27(20-11-10-19-7-6-16-32(3)25(19)17-20)29(22)33-28(21)26(18)24-8-4-5-15-31(24)2/h4-5,8-15,17H,6-7,16H2,1-3H3/q+1.
What are the key properties of 7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline?
7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 437.54 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 166051850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).