1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium

C28H24FN2O4+ — CID 17233935

IUPAC1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium
SMILESCOc1ccc(-c2nc(-c3ccc(F)cc3)c[n+]3ccc4cc(OC)c(OC)cc4c23)cc1OC
InChIInChI=1S/C28H24FN2O4/c1-32-23-10-7-19(14-24(23)33-2)27-28-21-15-26(35-4)25(34-3)13-18(21)11-12-31(28)16-22(30-27)17-5-8-20(29)9-6-17/h5-16H,1-4H3/q+1
InChIKeyZNFOSZURHQAPSV-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.48
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium

1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium (PubChem CID 17233935) has the molecular formula C28H24FN2O4+ and a molecular weight of 471.51 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium
PubChem CID17233935
Molecular FormulaC28H24FN2O4+
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium
SMILESCOc1ccc(-c2nc(-c3ccc(F)cc3)c[n+]3ccc4cc(OC)c(OC)cc4c23)cc1OC
InChIInChI=1S/C28H24FN2O4/c1-32-23-10-7-19(14-24(23)33-2)27-28-21-15-26(35-4)25(34-3)13-18(21)11-12-31(28)16-22(30-27)17-5-8-20(29)9-6-17/h5-16H,1-4H3/q+1
InChIKeyZNFOSZURHQAPSV-UHFFFAOYSA-N
XLogP5.48
TPSA53.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium (CID 17233935) is 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium is COc1ccc(-c2nc(-c3ccc(F)cc3)c[n+]3ccc4cc(OC)c(OC)cc4c23)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium?
The InChIKey is ZNFOSZURHQAPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN2O4/c1-32-23-10-7-19(14-24(23)33-2)27-28-21-15-26(35-4)25(34-3)13-18(21)11-12-31(28)16-22(30-27)17-5-8-20(29)9-6-17/h5-16H,1-4H3/q+1.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium?
1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium has a molecular weight of 471.51 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium is sourced from PubChem (CID 17233935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).