2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium

C18H15FNO2+ — CID 24512272

IUPAC2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium
SMILESFc1cc2c(c(C[n+]3ccc4ccccc4c3)c1)OCOC2
InChIInChI=1S/C18H15FNO2/c19-17-7-15(18-16(8-17)11-21-12-22-18)10-20-6-5-13-3-1-2-4-14(13)9-20/h1-9H,10-12H2/q+1
InChIKeyGBIPMUQFSYTKHG-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.18
Rot. Bonds2

About 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium

2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium (PubChem CID 24512272) has the molecular formula C18H15FNO2+ and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium.

Molecular Properties

Compound Name2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium
PubChem CID24512272
Molecular FormulaC18H15FNO2+
Molecular Weight296.32 g/mol
Exact Mass296.11
IUPAC Name2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium
SMILESFc1cc2c(c(C[n+]3ccc4ccccc4c3)c1)OCOC2
InChIInChI=1S/C18H15FNO2/c19-17-7-15(18-16(8-17)11-21-12-22-18)10-20-6-5-13-3-1-2-4-14(13)9-20/h1-9H,10-12H2/q+1
InChIKeyGBIPMUQFSYTKHG-UHFFFAOYSA-N
XLogP3.18
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.18
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

(6-fluoro-4H-1,3-benzodioxin-8-yl)methanol
CID 2779909
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium
CID 2804478
8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine
CID 97080033
3-(6-fluoro-4H-1,3-benzodioxin-8-yl)-N,N-dimethylpropan-1-amine
CID 170865915
8-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanylmethyl]-6-fluoroquinoline
CID 112819128
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 51120020
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide
CID 8831805
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)piperazine
CID 17482114
6-fluoro-N-methyl-4H-1,3-benzodioxin-8-amine;hydrochloride
CID 67416939
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxyphenyl)acetamide
CID 86865764
6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine
CID 97018859
1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-methylpyridin-1-ium
CID 8831461

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium?
The IUPAC name of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium (CID 24512272) is 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium.
What is the SMILES notation for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium?
The canonical SMILES for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium is Fc1cc2c(c(C[n+]3ccc4ccccc4c3)c1)OCOC2.
What is the InChIKey of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium?
The InChIKey is GBIPMUQFSYTKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FNO2/c19-17-7-15(18-16(8-17)11-21-12-22-18)10-20-6-5-13-3-1-2-4-14(13)9-20/h1-9H,10-12H2/q+1.
What are the key properties of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium?
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium has a molecular weight of 296.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium is sourced from PubChem (CID 24512272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).