1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium

C28H24F4NO+ — CID 147293355

IUPAC1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2cc[n+]1C
InChIInChI=1S/C28H24F4NO/c1-16-5-8-22-21-10-7-19(29)14-23(21)34-26(22)24(16)25-20-9-6-17(13-18(20)11-12-33(25)4)15-27(2,3)28(30,31)32/h5-14H,15H2,1-4H3/q+1
InChIKeyYYHBCSVXSZTPQE-UHFFFAOYSA-N
MW466.50 g/mol
LogP7.81
Rot. Bonds3

About 1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium

1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium (PubChem CID 147293355) has the molecular formula C28H24F4NO+ and a molecular weight of 466.50 g/mol. Its IUPAC name is 1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium.

Molecular Properties

Compound Name1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium
PubChem CID147293355
Molecular FormulaC28H24F4NO+
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2cc[n+]1C
InChIInChI=1S/C28H24F4NO/c1-16-5-8-22-21-10-7-19(29)14-23(21)34-26(22)24(16)25-20-9-6-17(13-18(20)11-12-33(25)4)15-27(2,3)28(30,31)32/h5-14H,15H2,1-4H3/q+1
InChIKeyYYHBCSVXSZTPQE-UHFFFAOYSA-N
XLogP7.81
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium with MolForge

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Related Compounds

4-(3-(Diethylamino)propoxy)-7H-dibenzo[de,h]quinolin-7-one
CID 52953211
4-(1-Benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide
CID 118730705
4-(1-Benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide
CID 118730817
2-N-Methyl-6-oxaellipticinium acetate
CID 10018975
4-(Dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline
CID 74539558
4-(Dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline
CID 74539562
4-(Dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline
CID 74539564
5,11-Dimethyl[1]benzofuro[3,2-g]isoquinoline
CID 272112
Benzofuro[2,3-g]isoquinoline, 5,11-dimethyl-, 2-oxide
CID 275769
US20240158379, Example 31
CID 135163579
Benzofuro[2,3-g]isoquinoline
CID 268021
1-Dibenzofuran-4-ylisoquinoline
CID 459769

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium?
The IUPAC name of 1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium (CID 147293355) is 1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium.
What is the SMILES notation for 1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium?
The canonical SMILES for 1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium is Cc1ccc2c(oc3cc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2cc[n+]1C.
What is the InChIKey of 1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium?
The InChIKey is YYHBCSVXSZTPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4NO/c1-16-5-8-22-21-10-7-19(29)14-23(21)34-26(22)24(16)25-20-9-6-17(13-18(20)11-12-33(25)4)15-27(2,3)28(30,31)32/h5-14H,15H2,1-4H3/q+1.
What are the key properties of 1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium?
1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium has a molecular weight of 466.50 g/mol, XLogP of 7.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium is sourced from PubChem (CID 147293355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).