2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone

C22H21ClN2O — CID 159137791

IUPAC2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone
SMILESO=C(CC12CCCC(C#Cc3cccc(Cl)c3)(CC1)C2)c1cnccn1
InChIInChI=1S/C22H21ClN2O/c23-18-4-1-3-17(13-18)5-8-21-6-2-7-22(16-21,10-9-21)14-20(26)19-15-24-11-12-25-19/h1,3-4,11-13,15H,2,6-7,9-10,14,16H2
InChIKeyKHSHKULACRSOSA-UHFFFAOYSA-N
MW364.88 g/mol
LogP5.10
Rot. Bonds3

About 2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone

2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone (PubChem CID 159137791) has the molecular formula C22H21ClN2O and a molecular weight of 364.88 g/mol. Its IUPAC name is 2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone.

Molecular Properties

Compound Name2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone
PubChem CID159137791
Molecular FormulaC22H21ClN2O
Molecular Weight364.88 g/mol
Exact Mass364.13
IUPAC Name2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone
SMILESO=C(CC12CCCC(C#Cc3cccc(Cl)c3)(CC1)C2)c1cnccn1
InChIInChI=1S/C22H21ClN2O/c23-18-4-1-3-17(13-18)5-8-21-6-2-7-22(16-21,10-9-21)14-20(26)19-15-24-11-12-25-19/h1,3-4,11-13,15H,2,6-7,9-10,14,16H2
InChIKeyKHSHKULACRSOSA-UHFFFAOYSA-N
XLogP5.10
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.88
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone 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-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone?
The IUPAC name of 2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone (CID 159137791) is 2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone.
What is the SMILES notation for 2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone?
The canonical SMILES for 2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone is O=C(CC12CCCC(C#Cc3cccc(Cl)c3)(CC1)C2)c1cnccn1.
What is the InChIKey of 2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone?
The InChIKey is KHSHKULACRSOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O/c23-18-4-1-3-17(13-18)5-8-21-6-2-7-22(16-21,10-9-21)14-20(26)19-15-24-11-12-25-19/h1,3-4,11-13,15H,2,6-7,9-10,14,16H2.
What are the key properties of 2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone?
2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone has a molecular weight of 364.88 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-chlorophenyl)ethynyl]-1-bicyclo[3.2.1]octanyl]-1-pyrazin-2-ylethanone is sourced from PubChem (CID 159137791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).