diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate

C21H18F3NO5 — CID 135003554

IUPACdiethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2c3ccccc3C=CC2C(C(=O)C(F)(F)F)=C1
InChIInChI=1S/C21H18F3NO5/c1-3-29-19(27)14-11-13(18(26)21(22,23)24)16-10-9-12-7-5-6-8-15(12)25(16)17(14)20(28)30-4-2/h5-11,16H,3-4H2,1-2H3
InChIKeyGHUNUUYALDBVPG-UHFFFAOYSA-N
MW421.37 g/mol
LogP3.34
Rot. Bonds5

About diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate

diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate (PubChem CID 135003554) has the molecular formula C21H18F3NO5 and a molecular weight of 421.37 g/mol. Its IUPAC name is diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
PubChem CID135003554
Molecular FormulaC21H18F3NO5
Molecular Weight421.37 g/mol
Exact Mass421.11
IUPAC Namediethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2c3ccccc3C=CC2C(C(=O)C(F)(F)F)=C1
InChIInChI=1S/C21H18F3NO5/c1-3-29-19(27)14-11-13(18(26)21(22,23)24)16-10-9-12-7-5-6-8-15(12)25(16)17(14)20(28)30-4-2/h5-11,16H,3-4H2,1-2H3
InChIKeyGHUNUUYALDBVPG-UHFFFAOYSA-N
XLogP3.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate 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 diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate?
The IUPAC name of diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate (CID 135003554) is diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N2c3ccccc3C=CC2C(C(=O)C(F)(F)F)=C1.
What is the InChIKey of diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate?
The InChIKey is GHUNUUYALDBVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5/c1-3-29-19(27)14-11-13(18(26)21(22,23)24)16-10-9-12-7-5-6-8-15(12)25(16)17(14)20(28)30-4-2/h5-11,16H,3-4H2,1-2H3.
What are the key properties of diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate?
diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate has a molecular weight of 421.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate is sourced from PubChem (CID 135003554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).