(2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate

C29H23NO3 — CID 110273596

IUPAC(2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate
SMILESCC(=O)Oc1c(Cc2ccccc2)c(=O)n2c(ccc3ccccc32)c1Cc1ccccc1
InChIInChI=1S/C29H23NO3/c1-20(31)33-28-24(18-21-10-4-2-5-11-21)27-17-16-23-14-8-9-15-26(23)30(27)29(32)25(28)19-22-12-6-3-7-13-22/h2-17H,18-19H2,1H3
InChIKeyCOYVNOJIQNZDFX-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.56
Rot. Bonds5

About (2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate

(2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate (PubChem CID 110273596) has the molecular formula C29H23NO3 and a molecular weight of 433.51 g/mol. Its IUPAC name is (2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate.

Molecular Properties

Compound Name(2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate
PubChem CID110273596
Molecular FormulaC29H23NO3
Molecular Weight433.51 g/mol
Exact Mass433.17
IUPAC Name(2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate
SMILESCC(=O)Oc1c(Cc2ccccc2)c(=O)n2c(ccc3ccccc32)c1Cc1ccccc1
InChIInChI=1S/C29H23NO3/c1-20(31)33-28-24(18-21-10-4-2-5-11-21)27-17-16-23-14-8-9-15-26(23)30(27)29(32)25(28)19-22-12-6-3-7-13-22/h2-17H,18-19H2,1H3
InChIKeyCOYVNOJIQNZDFX-UHFFFAOYSA-N
XLogP5.56
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate?
The IUPAC name of (2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate (CID 110273596) is (2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate.
What is the SMILES notation for (2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate?
The canonical SMILES for (2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate is CC(=O)Oc1c(Cc2ccccc2)c(=O)n2c(ccc3ccccc32)c1Cc1ccccc1.
What is the InChIKey of (2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate?
The InChIKey is COYVNOJIQNZDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO3/c1-20(31)33-28-24(18-21-10-4-2-5-11-21)27-17-16-23-14-8-9-15-26(23)30(27)29(32)25(28)19-22-12-6-3-7-13-22/h2-17H,18-19H2,1H3.
What are the key properties of (2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate?
(2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate has a molecular weight of 433.51 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate is sourced from PubChem (CID 110273596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).