7-benzyl-2-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-5-ene

C25H27NO2 — CID 121364890

IUPAC7-benzyl-2-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-5-ene
SMILESCOc1ccc2occ(CCN3CC4C=CC3C(Cc3ccccc3)C4)c2c1
InChIInChI=1S/C25H27NO2/c1-27-22-8-10-25-23(15-22)20(17-28-25)11-12-26-16-19-7-9-24(26)21(14-19)13-18-5-3-2-4-6-18/h2-10,15,17,19,21,24H,11-14,16H2,1H3
InChIKeyNLXZPWFRBJRUPV-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.10
Rot. Bonds6

About 7-benzyl-2-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-5-ene

7-benzyl-2-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-5-ene (PubChem CID 121364890) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 7-benzyl-2-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name7-benzyl-2-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-5-ene
PubChem CID121364890
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name7-benzyl-2-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-5-ene
SMILESCOc1ccc2occ(CCN3CC4C=CC3C(Cc3ccccc3)C4)c2c1
InChIInChI=1S/C25H27NO2/c1-27-22-8-10-25-23(15-22)20(17-28-25)11-12-26-16-19-7-9-24(26)21(14-19)13-18-5-3-2-4-6-18/h2-10,15,17,19,21,24H,11-14,16H2,1H3
InChIKeyNLXZPWFRBJRUPV-UHFFFAOYSA-N
XLogP5.10
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-5-ene?
The IUPAC name of 7-benzyl-2-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-5-ene (CID 121364890) is 7-benzyl-2-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for 7-benzyl-2-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for 7-benzyl-2-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-5-ene is COc1ccc2occ(CCN3CC4C=CC3C(Cc3ccccc3)C4)c2c1.
What is the InChIKey of 7-benzyl-2-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-5-ene?
The InChIKey is NLXZPWFRBJRUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-27-22-8-10-25-23(15-22)20(17-28-25)11-12-26-16-19-7-9-24(26)21(14-19)13-18-5-3-2-4-6-18/h2-10,15,17,19,21,24H,11-14,16H2,1H3.
What are the key properties of 7-benzyl-2-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-5-ene?
7-benzyl-2-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-5-ene has a molecular weight of 373.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 121364890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).