2-(4-fluorophenyl)-N-(4-(quinolin-8-yloxy)but-2-yn-1-yl)acetamide

C21H17FN2O2 — CID 90579752

IUPAC2-(4-fluorophenyl)-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide
SMILESC1=CC2=C(C(=C1)OCC#CCNC(=O)CC3=CC=C(C=C3)F)N=CC=C2
InChIInChI=1S/C21H17FN2O2/c22-18-10-8-16(9-11-18)15-20(25)23-12-1-2-14-26-19-7-3-5-17-6-4-13-24-21(17)19/h3-11,13H,12,14-15H2,(H,23,25)
InChIKeyRYCCCBHJAFIOBR-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.10
Rot. Bonds5

About 2-(4-fluorophenyl)-N-(4-(quinolin-8-yloxy)but-2-yn-1-yl)acetamide

2-(4-fluorophenyl)-N-(4-(quinolin-8-yloxy)but-2-yn-1-yl)acetamide (PubChem CID 90579752) has the molecular formula C21H17FN2O2 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-(4-(quinolin-8-yloxy)but-2-yn-1-yl)acetamide
PubChem CID90579752
Molecular FormulaC21H17FN2O2
Molecular Weight348.40 g/mol
Exact Mass348.13
IUPAC Name2-(4-fluorophenyl)-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide
SMILESC1=CC2=C(C(=C1)OCC#CCNC(=O)CC3=CC=C(C=C3)F)N=CC=C2
InChIInChI=1S/C21H17FN2O2/c22-18-10-8-16(9-11-18)15-20(25)23-12-1-2-14-26-19-7-3-5-17-6-4-13-24-21(17)19/h3-11,13H,12,14-15H2,(H,23,25)
InChIKeyRYCCCBHJAFIOBR-UHFFFAOYSA-N
XLogP3.10
TPSA51.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity519

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-fluorophenyl)-N-(4-(quinolin-8-yloxy)but-2-yn-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-(4-(quinolin-8-yloxy)but-2-yn-1-yl)acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-(4-(quinolin-8-yloxy)but-2-yn-1-yl)acetamide (CID 90579752) is 2-(4-fluorophenyl)-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-(4-(quinolin-8-yloxy)but-2-yn-1-yl)acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-(4-(quinolin-8-yloxy)but-2-yn-1-yl)acetamide is C1=CC2=C(C(=C1)OCC#CCNC(=O)CC3=CC=C(C=C3)F)N=CC=C2.
What is the InChIKey of 2-(4-fluorophenyl)-N-(4-(quinolin-8-yloxy)but-2-yn-1-yl)acetamide?
The InChIKey is RYCCCBHJAFIOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2/c22-18-10-8-16(9-11-18)15-20(25)23-12-1-2-14-26-19-7-3-5-17-6-4-13-24-21(17)19/h3-11,13H,12,14-15H2,(H,23,25).
What are the key properties of 2-(4-fluorophenyl)-N-(4-(quinolin-8-yloxy)but-2-yn-1-yl)acetamide?
2-(4-fluorophenyl)-N-(4-(quinolin-8-yloxy)but-2-yn-1-yl)acetamide has a molecular weight of 348.40 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-(4-(quinolin-8-yloxy)but-2-yn-1-yl)acetamide is sourced from PubChem (CID 90579752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).