2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium

C25H24F2NO+ — CID 167357539

IUPAC2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2c(C4([2H])CCCC4)cc(F)cc23)[n+](C)cc1F
InChIInChI=1S/C25H24F2NO/c1-14-8-9-18-20-12-17(26)11-19(16-6-4-5-7-16)24(20)29-25(18)23(14)22-10-15(2)21(27)13-28(22)3/h8-13,16H,4-7H2,1-3H3/q+1/i2D3,16D
InChIKeyFCLOPGCEUTYWHA-DQCHYBSLSA-N
MW396.49 g/mol
LogP6.63
Rot. Bonds3

About 2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium

2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium (PubChem CID 167357539) has the molecular formula C25H24F2NO+ and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
PubChem CID167357539
Molecular FormulaC25H24F2NO+
Molecular Weight396.49 g/mol
Exact Mass396.21
IUPAC Name2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2c(C4([2H])CCCC4)cc(F)cc23)[n+](C)cc1F
InChIInChI=1S/C25H24F2NO/c1-14-8-9-18-20-12-17(26)11-19(16-6-4-5-7-16)24(20)29-25(18)23(14)22-10-15(2)21(27)13-28(22)3/h8-13,16H,4-7H2,1-3H3/q+1/i2D3,16D
InChIKeyFCLOPGCEUTYWHA-DQCHYBSLSA-N
XLogP6.63
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-[4-(1-deuteriocyclopentyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157151150
4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile
CID 167357479
4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 166037899
2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 177273062
1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 164760404
2-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium
CID 166038166
2-[6-[4-(1-deuteriocyclopentyl)-5,5,6,6,7,7,8,8-octamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051869
6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283116
2-[6-[4-(1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037825
2-[6-[4-(1-deuteriocyclopentyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051081
2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 166037895
2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849822

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium (CID 167357539) is 2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2c(C4([2H])CCCC4)cc(F)cc23)[n+](C)cc1F.
What is the InChIKey of 2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is FCLOPGCEUTYWHA-DQCHYBSLSA-N. The full InChI is InChI=1S/C25H24F2NO/c1-14-8-9-18-20-12-17(26)11-19(16-6-4-5-7-16)24(20)29-25(18)23(14)22-10-15(2)21(27)13-28(22)3/h8-13,16H,4-7H2,1-3H3/q+1/i2D3,16D.
What are the key properties of 2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?
2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 396.49 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 167357539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).