2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one

C16H18N2O — CID 15656870

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one
SMILESO=c1c2ccccc2ccn1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C16H18N2O/c19-16-14-4-2-1-3-12(14)7-10-18(16)15-11-17-8-5-13(15)6-9-17/h1-4,7,10,13,15H,5-6,8-9,11H2/t15-/m1/s1
InChIKeyHPEMJEUFIDYINO-OAHLLOKOSA-N
MW254.33 g/mol
LogP2.27
Rot. Bonds1

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one (PubChem CID 15656870) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one
PubChem CID15656870
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one
SMILESO=c1c2ccccc2ccn1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C16H18N2O/c19-16-14-4-2-1-3-12(14)7-10-18(16)15-11-17-8-5-13(15)6-9-17/h1-4,7,10,13,15H,5-6,8-9,11H2/t15-/m1/s1
InChIKeyHPEMJEUFIDYINO-OAHLLOKOSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one (CID 15656870) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one is O=c1c2ccccc2ccn1[C@@H]1CN2CCC1CC2.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one?
The InChIKey is HPEMJEUFIDYINO-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18N2O/c19-16-14-4-2-1-3-12(14)7-10-18(16)15-11-17-8-5-13(15)6-9-17/h1-4,7,10,13,15H,5-6,8-9,11H2/t15-/m1/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one has a molecular weight of 254.33 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one is sourced from PubChem (CID 15656870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).