6-fluoro-3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)quinoxaline

C22H20FN3O — CID 71571558

IUPAC6-fluoro-3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)quinoxaline
SMILESFc1ccc2nc(OCCN3CCCC3)c(C#Cc3ccccc3)nc2c1
InChIInChI=1S/C22H20FN3O/c23-18-9-11-19-21(16-18)24-20(10-8-17-6-2-1-3-7-17)22(25-19)27-15-14-26-12-4-5-13-26/h1-3,6-7,9,11,16H,4-5,12-15H2
InChIKeyXWNKUFRCBOLPKJ-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.64
Rot. Bonds4

About 6-fluoro-3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)quinoxaline

6-fluoro-3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)quinoxaline (PubChem CID 71571558) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is 6-fluoro-3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)quinoxaline.

Molecular Properties

Compound Name6-fluoro-3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)quinoxaline
PubChem CID71571558
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name6-fluoro-3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)quinoxaline
SMILESFc1ccc2nc(OCCN3CCCC3)c(C#Cc3ccccc3)nc2c1
InChIInChI=1S/C22H20FN3O/c23-18-9-11-19-21(16-18)24-20(10-8-17-6-2-1-3-7-17)22(25-19)27-15-14-26-12-4-5-13-26/h1-3,6-7,9,11,16H,4-5,12-15H2
InChIKeyXWNKUFRCBOLPKJ-UHFFFAOYSA-N
XLogP3.64
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)quinoxaline?
The IUPAC name of 6-fluoro-3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)quinoxaline (CID 71571558) is 6-fluoro-3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)quinoxaline.
What is the SMILES notation for 6-fluoro-3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)quinoxaline?
The canonical SMILES for 6-fluoro-3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)quinoxaline is Fc1ccc2nc(OCCN3CCCC3)c(C#Cc3ccccc3)nc2c1.
What is the InChIKey of 6-fluoro-3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)quinoxaline?
The InChIKey is XWNKUFRCBOLPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O/c23-18-9-11-19-21(16-18)24-20(10-8-17-6-2-1-3-7-17)22(25-19)27-15-14-26-12-4-5-13-26/h1-3,6-7,9,11,16H,4-5,12-15H2.
What are the key properties of 6-fluoro-3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)quinoxaline?
6-fluoro-3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)quinoxaline has a molecular weight of 361.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)quinoxaline is sourced from PubChem (CID 71571558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).