diethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate

C22H20F3NO5 — CID 135003555

IUPACdiethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2c3ccc(C)cc3C=CC2C(C(=O)C(F)(F)F)=C1
InChIInChI=1S/C22H20F3NO5/c1-4-30-20(28)15-11-14(19(27)22(23,24)25)17-9-7-13-10-12(3)6-8-16(13)26(17)18(15)21(29)31-5-2/h6-11,17H,4-5H2,1-3H3
InChIKeyBCXLDAFLJPUBIB-UHFFFAOYSA-N
MW435.40 g/mol
LogP3.65
Rot. Bonds5

About diethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate

diethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate (PubChem CID 135003555) has the molecular formula C22H20F3NO5 and a molecular weight of 435.40 g/mol. Its IUPAC name is diethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
PubChem CID135003555
Molecular FormulaC22H20F3NO5
Molecular Weight435.40 g/mol
Exact Mass435.13
IUPAC Namediethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2c3ccc(C)cc3C=CC2C(C(=O)C(F)(F)F)=C1
InChIInChI=1S/C22H20F3NO5/c1-4-30-20(28)15-11-14(19(27)22(23,24)25)17-9-7-13-10-12(3)6-8-16(13)26(17)18(15)21(29)31-5-2/h6-11,17H,4-5H2,1-3H3
InChIKeyBCXLDAFLJPUBIB-UHFFFAOYSA-N
XLogP3.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate?
The IUPAC name of diethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate (CID 135003555) is diethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate.
What is the SMILES notation for diethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate?
The canonical SMILES for diethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N2c3ccc(C)cc3C=CC2C(C(=O)C(F)(F)F)=C1.
What is the InChIKey of diethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate?
The InChIKey is BCXLDAFLJPUBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO5/c1-4-30-20(28)15-11-14(19(27)22(23,24)25)17-9-7-13-10-12(3)6-8-16(13)26(17)18(15)21(29)31-5-2/h6-11,17H,4-5H2,1-3H3.
What are the key properties of diethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate?
diethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate has a molecular weight of 435.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate is sourced from PubChem (CID 135003555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).