4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline

C26H29FN4O — CID 52946212

IUPAC4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#Cc2nc3cc(F)ccc3nc2OCCCN2CCCCC2)cc1
InChIInChI=1S/C26H29FN4O/c1-30(2)22-11-7-20(8-12-22)9-13-24-26(29-23-14-10-21(27)19-25(23)28-24)32-18-6-17-31-15-4-3-5-16-31/h7-8,10-12,14,19H,3-6,15-18H2,1-2H3
InChIKeyJDAUTRPDZLXABY-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.49
Rot. Bonds6

About 4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline

4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline (PubChem CID 52946212) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline
PubChem CID52946212
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#Cc2nc3cc(F)ccc3nc2OCCCN2CCCCC2)cc1
InChIInChI=1S/C26H29FN4O/c1-30(2)22-11-7-20(8-12-22)9-13-24-26(29-23-14-10-21(27)19-25(23)28-24)32-18-6-17-31-15-4-3-5-16-31/h7-8,10-12,14,19H,3-6,15-18H2,1-2H3
InChIKeyJDAUTRPDZLXABY-UHFFFAOYSA-N
XLogP4.49
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline (CID 52946212) is 4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline is CN(C)c1ccc(C#Cc2nc3cc(F)ccc3nc2OCCCN2CCCCC2)cc1.
What is the InChIKey of 4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline?
The InChIKey is JDAUTRPDZLXABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-30(2)22-11-7-20(8-12-22)9-13-24-26(29-23-14-10-21(27)19-25(23)28-24)32-18-6-17-31-15-4-3-5-16-31/h7-8,10-12,14,19H,3-6,15-18H2,1-2H3.
What are the key properties of 4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline?
4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline has a molecular weight of 432.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline is sourced from PubChem (CID 52946212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).