2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one

C22H22N2O — CID 15656877

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)cn1C1CN2CCC1CC2
InChIInChI=1S/C22H22N2O/c25-22-19-9-5-4-8-18(19)20(16-6-2-1-3-7-16)14-24(22)21-15-23-12-10-17(21)11-13-23/h1-9,14,17,21H,10-13,15H2
InChIKeyYPXKDDVTPXDHOJ-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.94
Rot. Bonds2

About 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one

2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one (PubChem CID 15656877) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one
PubChem CID15656877
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)cn1C1CN2CCC1CC2
InChIInChI=1S/C22H22N2O/c25-22-19-9-5-4-8-18(19)20(16-6-2-1-3-7-16)14-24(22)21-15-23-12-10-17(21)11-13-23/h1-9,14,17,21H,10-13,15H2
InChIKeyYPXKDDVTPXDHOJ-UHFFFAOYSA-N
XLogP3.94
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.94
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-3-yl)-4-phenylisoquinolin-1-one?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one (CID 15656877) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one is O=c1c2ccccc2c(-c2ccccc2)cn1C1CN2CCC1CC2.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one?
The InChIKey is YPXKDDVTPXDHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O/c25-22-19-9-5-4-8-18(19)20(16-6-2-1-3-7-16)14-24(22)21-15-23-12-10-17(21)11-13-23/h1-9,14,17,21H,10-13,15H2.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one?
2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one has a molecular weight of 330.43 g/mol, XLogP of 3.94, 2 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-3-yl)-4-phenylisoquinolin-1-one is sourced from PubChem (CID 15656877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).