1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium

C27H25FNO+ — CID 153464775

IUPAC1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
SMILESCc1cc2c(oc3cc(F)ccc32)c(-c2c3ccc(C(C)C)cc3cc[n+]2C)c1C
InChIInChI=1S/C27H25FNO/c1-15(2)18-6-8-21-19(13-18)10-11-29(5)26(21)25-17(4)16(3)12-23-22-9-7-20(28)14-24(22)30-27(23)25/h6-15H,1-5H3/q+1
InChIKeyIPSDBGSZSVJWCM-UHFFFAOYSA-N
MW398.50 g/mol
LogP7.11
Rot. Bonds2

About 1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium

1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium (PubChem CID 153464775) has the molecular formula C27H25FNO+ and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
PubChem CID153464775
Molecular FormulaC27H25FNO+
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
SMILESCc1cc2c(oc3cc(F)ccc32)c(-c2c3ccc(C(C)C)cc3cc[n+]2C)c1C
InChIInChI=1S/C27H25FNO/c1-15(2)18-6-8-21-19(13-18)10-11-29(5)26(21)25-17(4)16(3)12-23-22-9-7-20(28)14-24(22)30-27(23)25/h6-15H,1-5H3/q+1
InChIKeyIPSDBGSZSVJWCM-UHFFFAOYSA-N
XLogP7.11
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 57.11
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

1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 140828026
6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium
CID 158897566
[1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
CID 155638317
[1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155637974
7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile
CID 170251598
6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium
CID 158897565
6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium
CID 160653818
2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 152995746
6-(2-deuteriopropan-2-yl)-2-methyl-1-[9-methyl-8-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium;2-methyl-1-[9-methyl-8-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium
CID 158897567
2-(7-fluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464832
2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium
CID 167357976
6-(cyclopentylmethyl)-1-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium
CID 154615328

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
The IUPAC name of 1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium (CID 153464775) is 1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium.
What is the SMILES notation for 1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
The canonical SMILES for 1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium is Cc1cc2c(oc3cc(F)ccc32)c(-c2c3ccc(C(C)C)cc3cc[n+]2C)c1C.
What is the InChIKey of 1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
The InChIKey is IPSDBGSZSVJWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FNO/c1-15(2)18-6-8-21-19(13-18)10-11-29(5)26(21)25-17(4)16(3)12-23-22-9-7-20(28)14-24(22)30-27(23)25/h6-15H,1-5H3/q+1.
What are the key properties of 1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium has a molecular weight of 398.50 g/mol, XLogP of 7.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 153464775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).