diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate

C21H18F3NO5 — CID 135003789

IUPACdiethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2C=Cc3ccccc3C2C(C(=O)C(F)(F)F)=C1
InChIInChI=1S/C21H18F3NO5/c1-3-29-19(27)15-11-14(18(26)21(22,23)24)16-13-8-6-5-7-12(13)9-10-25(16)17(15)20(28)30-4-2/h5-11,16H,3-4H2,1-2H3
InChIKeyCKOCZBGHGPEQOI-UHFFFAOYSA-N
MW421.37 g/mol
LogP3.47
Rot. Bonds5

About diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate

diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate (PubChem CID 135003789) has the molecular formula C21H18F3NO5 and a molecular weight of 421.37 g/mol. Its IUPAC name is diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate
PubChem CID135003789
Molecular FormulaC21H18F3NO5
Molecular Weight421.37 g/mol
Exact Mass421.11
IUPAC Namediethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2C=Cc3ccccc3C2C(C(=O)C(F)(F)F)=C1
InChIInChI=1S/C21H18F3NO5/c1-3-29-19(27)15-11-14(18(26)21(22,23)24)16-13-8-6-5-7-12(13)9-10-25(16)17(15)20(28)30-4-2/h5-11,16H,3-4H2,1-2H3
InChIKeyCKOCZBGHGPEQOI-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

11BH-Pyrido(2,1-A)isoquinoline-1,2,3,4-tetracarboxylic acid tetramethyl ester
CID 3111000
diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 102490357
diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
CID 135003554
dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 139221401
2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate
CID 140524901
(e)-Methyl 3-(1-(2,4-dioxopentan-3-yl)isoquinolin-2(1h)-yl)acrylate
CID 12208340
2-[1-(2-Oxo-propyl)-1h-isoquinolin-2-yl]but-2-enedioic acid dimethyl ester
CID 76845103
diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 102389538
(e)-Ethyl 3-(1-(2,4-dioxopentan-3-yl)isoquinolin-2(1h)-yl)acrylate
CID 129855178
tetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate
CID 134836834
diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 135002921
methyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 135003092

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate?
The IUPAC name of diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate (CID 135003789) is diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate?
The canonical SMILES for diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N2C=Cc3ccccc3C2C(C(=O)C(F)(F)F)=C1.
What is the InChIKey of diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate?
The InChIKey is CKOCZBGHGPEQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5/c1-3-29-19(27)15-11-14(18(26)21(22,23)24)16-13-8-6-5-7-12(13)9-10-25(16)17(15)20(28)30-4-2/h5-11,16H,3-4H2,1-2H3.
What are the key properties of diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate?
diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate has a molecular weight of 421.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate is sourced from PubChem (CID 135003789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).