2-(1-azabicyclo[2.2.2]octan-4-yl)isoquinolin-1-one

C16H18N2O — CID 54464177

IUPAC2-(1-azabicyclo[2.2.2]octan-4-yl)isoquinolin-1-one
SMILESO=c1c2ccccc2ccn1C12CCN(CC1)CC2
InChIInChI=1S/C16H18N2O/c19-15-14-4-2-1-3-13(14)5-9-18(15)16-6-10-17(11-7-16)12-8-16/h1-5,9H,6-8,10-12H2
InChIKeyXDRVWBGGKLXXHQ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.20
Rot. Bonds1

About 2-(1-azabicyclo[2.2.2]octan-4-yl)isoquinolin-1-one

2-(1-azabicyclo[2.2.2]octan-4-yl)isoquinolin-1-one (PubChem CID 54464177) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-4-yl)isoquinolin-1-one
PubChem CID54464177
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name2-(1-azabicyclo[2.2.2]octan-4-yl)isoquinolin-1-one
SMILESO=c1c2ccccc2ccn1C12CCN(CC1)CC2
InChIInChI=1S/C16H18N2O/c19-15-14-4-2-1-3-13(14)5-9-18(15)16-6-10-17(11-7-16)12-8-16/h1-5,9H,6-8,10-12H2
InChIKeyXDRVWBGGKLXXHQ-UHFFFAOYSA-N
XLogP2.20
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-4-yl)isoquinolin-1-one?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-4-yl)isoquinolin-1-one (CID 54464177) is 2-(1-azabicyclo[2.2.2]octan-4-yl)isoquinolin-1-one.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-4-yl)isoquinolin-1-one?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-4-yl)isoquinolin-1-one is O=c1c2ccccc2ccn1C12CCN(CC1)CC2.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-4-yl)isoquinolin-1-one?
The InChIKey is XDRVWBGGKLXXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c19-15-14-4-2-1-3-13(14)5-9-18(15)16-6-10-17(11-7-16)12-8-16/h1-5,9H,6-8,10-12H2.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-4-yl)isoquinolin-1-one?
2-(1-azabicyclo[2.2.2]octan-4-yl)isoquinolin-1-one has a molecular weight of 254.33 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-4-yl)isoquinolin-1-one is sourced from PubChem (CID 54464177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).