N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide

C17H16N2O2 — CID 10125404

IUPACN-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide
SMILESC#Cc1coc2cc(C(=O)NC3CC4CNC3C4)ccc12
InChIInChI=1S/C17H16N2O2/c1-2-11-9-21-16-7-12(3-4-13(11)16)17(20)19-15-6-10-5-14(15)18-8-10/h1,3-4,7,9-10,14-15,18H,5-6,8H2,(H,19,20)
InChIKeyCPYUBYWIUOIAMQ-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.89
Rot. Bonds2

About N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide

N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide (PubChem CID 10125404) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide.

Molecular Properties

Compound NameN-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide
PubChem CID10125404
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC NameN-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide
SMILESC#Cc1coc2cc(C(=O)NC3CC4CNC3C4)ccc12
InChIInChI=1S/C17H16N2O2/c1-2-11-9-21-16-7-12(3-4-13(11)16)17(20)19-15-6-10-5-14(15)18-8-10/h1,3-4,7,9-10,14-15,18H,5-6,8H2,(H,19,20)
InChIKeyCPYUBYWIUOIAMQ-UHFFFAOYSA-N
XLogP1.89
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide 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 N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide?
The IUPAC name of N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide (CID 10125404) is N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide.
What is the SMILES notation for N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide?
The canonical SMILES for N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide is C#Cc1coc2cc(C(=O)NC3CC4CNC3C4)ccc12.
What is the InChIKey of N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide?
The InChIKey is CPYUBYWIUOIAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-2-11-9-21-16-7-12(3-4-13(11)16)17(20)19-15-6-10-5-14(15)18-8-10/h1,3-4,7,9-10,14-15,18H,5-6,8H2,(H,19,20).
What are the key properties of N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide?
N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-ethynyl-1-benzofuran-6-carboxamide is sourced from PubChem (CID 10125404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).