N-[(5R)-2-azabicyclo[4.2.0]octan-5-yl]-3-ethynyl-1-benzofuran-5-carboxamide

C18H18N2O2 — CID 89377860

IUPACN-[(5R)-2-azabicyclo[4.2.0]octan-5-yl]-3-ethynyl-1-benzofuran-5-carboxamide
SMILESC#Cc1coc2ccc(C(=O)N[C@@H]3CCNC4CCC43)cc12
InChIInChI=1S/C18H18N2O2/c1-2-11-10-22-17-6-3-12(9-14(11)17)18(21)20-16-7-8-19-15-5-4-13(15)16/h1,3,6,9-10,13,15-16,19H,4-5,7-8H2,(H,20,21)/t13?,15?,16-/m1/s1
InChIKeyWGZGWIQZFGBOLX-AVVWSFFYSA-N
MW294.35 g/mol
LogP2.28
Rot. Bonds2

About N-[(5R)-2-azabicyclo[4.2.0]octan-5-yl]-3-ethynyl-1-benzofuran-5-carboxamide

N-[(5R)-2-azabicyclo[4.2.0]octan-5-yl]-3-ethynyl-1-benzofuran-5-carboxamide (PubChem CID 89377860) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[(5R)-2-azabicyclo[4.2.0]octan-5-yl]-3-ethynyl-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(5R)-2-azabicyclo[4.2.0]octan-5-yl]-3-ethynyl-1-benzofuran-5-carboxamide
PubChem CID89377860
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC NameN-[(5R)-2-azabicyclo[4.2.0]octan-5-yl]-3-ethynyl-1-benzofuran-5-carboxamide
SMILESC#Cc1coc2ccc(C(=O)N[C@@H]3CCNC4CCC43)cc12
InChIInChI=1S/C18H18N2O2/c1-2-11-10-22-17-6-3-12(9-14(11)17)18(21)20-16-7-8-19-15-5-4-13(15)16/h1,3,6,9-10,13,15-16,19H,4-5,7-8H2,(H,20,21)/t13?,15?,16-/m1/s1
InChIKeyWGZGWIQZFGBOLX-AVVWSFFYSA-N
XLogP2.28
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[(5R)-2-azabicyclo[4.2.0]octan-5-yl]-3-ethynyl-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(5R)-2-azabicyclo[4.2.0]octan-5-yl]-3-ethynyl-1-benzofuran-5-carboxamide (CID 89377860) is N-[(5R)-2-azabicyclo[4.2.0]octan-5-yl]-3-ethynyl-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(5R)-2-azabicyclo[4.2.0]octan-5-yl]-3-ethynyl-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(5R)-2-azabicyclo[4.2.0]octan-5-yl]-3-ethynyl-1-benzofuran-5-carboxamide is C#Cc1coc2ccc(C(=O)N[C@@H]3CCNC4CCC43)cc12.
What is the InChIKey of N-[(5R)-2-azabicyclo[4.2.0]octan-5-yl]-3-ethynyl-1-benzofuran-5-carboxamide?
The InChIKey is WGZGWIQZFGBOLX-AVVWSFFYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-2-11-10-22-17-6-3-12(9-14(11)17)18(21)20-16-7-8-19-15-5-4-13(15)16/h1,3,6,9-10,13,15-16,19H,4-5,7-8H2,(H,20,21)/t13?,15?,16-/m1/s1.
What are the key properties of N-[(5R)-2-azabicyclo[4.2.0]octan-5-yl]-3-ethynyl-1-benzofuran-5-carboxamide?
N-[(5R)-2-azabicyclo[4.2.0]octan-5-yl]-3-ethynyl-1-benzofuran-5-carboxamide has a molecular weight of 294.35 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-2-azabicyclo[4.2.0]octan-5-yl]-3-ethynyl-1-benzofuran-5-carboxamide is sourced from PubChem (CID 89377860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).