2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine

C23H24FN3O3 — CID 46947453

IUPAC2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine
SMILESCOc1ccc(C#Cc2nc3cc(F)ccc3nc2OCCOCCN(C)C)cc1
InChIInChI=1S/C23H24FN3O3/c1-27(2)12-13-29-14-15-30-23-21(10-6-17-4-8-19(28-3)9-5-17)25-22-16-18(24)7-11-20(22)26-23/h4-5,7-9,11,16H,12-15H2,1-3H3
InChIKeyCPKBLTODOYMYKW-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.13
Rot. Bonds8

About 2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine

2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine (PubChem CID 46947453) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine
PubChem CID46947453
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine
SMILESCOc1ccc(C#Cc2nc3cc(F)ccc3nc2OCCOCCN(C)C)cc1
InChIInChI=1S/C23H24FN3O3/c1-27(2)12-13-29-14-15-30-23-21(10-6-17-4-8-19(28-3)9-5-17)25-22-16-18(24)7-11-20(22)26-23/h4-5,7-9,11,16H,12-15H2,1-3H3
InChIKeyCPKBLTODOYMYKW-UHFFFAOYSA-N
XLogP3.13
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine (CID 46947453) is 2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine is COc1ccc(C#Cc2nc3cc(F)ccc3nc2OCCOCCN(C)C)cc1.
What is the InChIKey of 2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine?
The InChIKey is CPKBLTODOYMYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-27(2)12-13-29-14-15-30-23-21(10-6-17-4-8-19(28-3)9-5-17)25-22-16-18(24)7-11-20(22)26-23/h4-5,7-9,11,16H,12-15H2,1-3H3.
What are the key properties of 2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine?
2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine has a molecular weight of 409.46 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 46947453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).