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

C20H16F3NO5 — CID 135003544

IUPACdimethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccc(C)cc3C=CC2C(C(=O)C(F)(F)F)=C1
InChIInChI=1S/C20H16F3NO5/c1-10-4-6-14-11(8-10)5-7-15-12(17(25)20(21,22)23)9-13(18(26)28-2)16(24(14)15)19(27)29-3/h4-9,15H,1-3H3
InChIKeyMTRHDZGHDSIWPI-UHFFFAOYSA-N
MW407.34 g/mol
LogP2.87
Rot. Bonds3

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

dimethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate (PubChem CID 135003544) has the molecular formula C20H16F3NO5 and a molecular weight of 407.34 g/mol. Its IUPAC name is dimethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
PubChem CID135003544
Molecular FormulaC20H16F3NO5
Molecular Weight407.34 g/mol
Exact Mass407.10
IUPAC Namedimethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccc(C)cc3C=CC2C(C(=O)C(F)(F)F)=C1
InChIInChI=1S/C20H16F3NO5/c1-10-4-6-14-11(8-10)5-7-15-12(17(25)20(21,22)23)9-13(18(26)28-2)16(24(14)15)19(27)29-3/h4-9,15H,1-3H3
InChIKeyMTRHDZGHDSIWPI-UHFFFAOYSA-N
XLogP2.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate with MolForge

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Related Compounds

(E)-tert-butyl 3-(2-morpholino-5-(trifluoromethyl)phenyl)acrylate
CID 133053486
dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate
CID 135003334
dimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
CID 135003355
diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
CID 135003554
diethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
CID 135003555
methyl 2-(2-oxo-6-(trifluoromethyl)quinolin-1(2H)-yl)acetate
CID 68784830
Methyl 2-[7-fluoro-2-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoate
CID 68784855
[2,4-Bis(trifluoromethyl)phenyl]-tris(2-prop-2-enoyloxyethyl)azanium
CID 176307818
methyl 8-[(E)-2-ethoxyethenyl]-6-fluoro-1-methyl-4-(oxomethylidene)quinoline-2-carboxylate
CID 176347124
Methyl 8-acetyl-6-fluoro-1-methyl-4-(oxomethylidene)quinoline-2-carboxylate
CID 176347324
dimethyl (17E)-5,13-dimethyl-1,9-diazatetracyclo[7.7.3.02,7.010,15]nonadeca-2(7),3,5,10(15),11,13,17-heptaene-17,18-dicarboxylate
CID 134864541
dimethyl (E)-2-[2-(2-phenylethynyl)-2H-quinolin-1-yl]but-2-enedioate
CID 135002922

Frequently Asked Questions

What is the IUPAC name of dimethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate (CID 135003544) is dimethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2c3ccc(C)cc3C=CC2C(C(=O)C(F)(F)F)=C1.
What is the InChIKey of dimethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate?
The InChIKey is MTRHDZGHDSIWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO5/c1-10-4-6-14-11(8-10)5-7-15-12(17(25)20(21,22)23)9-13(18(26)28-2)16(24(14)15)19(27)29-3/h4-9,15H,1-3H3.
What are the key properties of dimethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate?
dimethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate has a molecular weight of 407.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate is sourced from PubChem (CID 135003544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).