3-acetyl-7-(1,3-dihydroisoindol-2-yl)-1,5,6-trimethylquinolin-4-one

C22H22N2O2 — CID 20663993

IUPAC3-acetyl-7-(1,3-dihydroisoindol-2-yl)-1,5,6-trimethylquinolin-4-one
SMILESCC(=O)c1cn(C)c2cc(N3Cc4ccccc4C3)c(C)c(C)c2c1=O
InChIInChI=1S/C22H22N2O2/c1-13-14(2)21-20(23(4)12-18(15(3)25)22(21)26)9-19(13)24-10-16-7-5-6-8-17(16)11-24/h5-9,12H,10-11H2,1-4H3
InChIKeyITTKGZIFJAKYBY-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.88
Rot. Bonds2

About 3-acetyl-7-(1,3-dihydroisoindol-2-yl)-1,5,6-trimethylquinolin-4-one

3-acetyl-7-(1,3-dihydroisoindol-2-yl)-1,5,6-trimethylquinolin-4-one (PubChem CID 20663993) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-acetyl-7-(1,3-dihydroisoindol-2-yl)-1,5,6-trimethylquinolin-4-one.

Molecular Properties

Compound Name3-acetyl-7-(1,3-dihydroisoindol-2-yl)-1,5,6-trimethylquinolin-4-one
PubChem CID20663993
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name3-acetyl-7-(1,3-dihydroisoindol-2-yl)-1,5,6-trimethylquinolin-4-one
SMILESCC(=O)c1cn(C)c2cc(N3Cc4ccccc4C3)c(C)c(C)c2c1=O
InChIInChI=1S/C22H22N2O2/c1-13-14(2)21-20(23(4)12-18(15(3)25)22(21)26)9-19(13)24-10-16-7-5-6-8-17(16)11-24/h5-9,12H,10-11H2,1-4H3
InChIKeyITTKGZIFJAKYBY-UHFFFAOYSA-N
XLogP3.88
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-(1,3-dihydroisoindol-2-yl)-1,5,6-trimethylquinolin-4-one?
The IUPAC name of 3-acetyl-7-(1,3-dihydroisoindol-2-yl)-1,5,6-trimethylquinolin-4-one (CID 20663993) is 3-acetyl-7-(1,3-dihydroisoindol-2-yl)-1,5,6-trimethylquinolin-4-one.
What is the SMILES notation for 3-acetyl-7-(1,3-dihydroisoindol-2-yl)-1,5,6-trimethylquinolin-4-one?
The canonical SMILES for 3-acetyl-7-(1,3-dihydroisoindol-2-yl)-1,5,6-trimethylquinolin-4-one is CC(=O)c1cn(C)c2cc(N3Cc4ccccc4C3)c(C)c(C)c2c1=O.
What is the InChIKey of 3-acetyl-7-(1,3-dihydroisoindol-2-yl)-1,5,6-trimethylquinolin-4-one?
The InChIKey is ITTKGZIFJAKYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-13-14(2)21-20(23(4)12-18(15(3)25)22(21)26)9-19(13)24-10-16-7-5-6-8-17(16)11-24/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 3-acetyl-7-(1,3-dihydroisoindol-2-yl)-1,5,6-trimethylquinolin-4-one?
3-acetyl-7-(1,3-dihydroisoindol-2-yl)-1,5,6-trimethylquinolin-4-one has a molecular weight of 346.43 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-(1,3-dihydroisoindol-2-yl)-1,5,6-trimethylquinolin-4-one is sourced from PubChem (CID 20663993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).