tert-butyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate

C22H20FNO3S — CID 19020443

IUPACtert-butyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2cccc(F)c2)c(=O)n2c1-c1sccc1CC2
InChIInChI=1S/C22H20FNO3S/c1-22(2,3)27-21(26)17-12-16(14-5-4-6-15(23)11-14)20(25)24-9-7-13-8-10-28-19(13)18(17)24/h4-6,8,10-12H,7,9H2,1-3H3
InChIKeyISRQZVWDVKKMMV-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.89
Rot. Bonds2

About tert-butyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate

tert-butyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate (PubChem CID 19020443) has the molecular formula C22H20FNO3S and a molecular weight of 397.47 g/mol. Its IUPAC name is tert-butyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate
PubChem CID19020443
Molecular FormulaC22H20FNO3S
Molecular Weight397.47 g/mol
Exact Mass397.11
IUPAC Nametert-butyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2cccc(F)c2)c(=O)n2c1-c1sccc1CC2
InChIInChI=1S/C22H20FNO3S/c1-22(2,3)27-21(26)17-12-16(14-5-4-6-15(23)11-14)20(25)24-9-7-13-8-10-28-19(13)18(17)24/h4-6,8,10-12H,7,9H2,1-3H3
InChIKeyISRQZVWDVKKMMV-UHFFFAOYSA-N
XLogP4.89
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate?
The IUPAC name of tert-butyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate (CID 19020443) is tert-butyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate.
What is the SMILES notation for tert-butyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate?
The canonical SMILES for tert-butyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate is CC(C)(C)OC(=O)c1cc(-c2cccc(F)c2)c(=O)n2c1-c1sccc1CC2.
What is the InChIKey of tert-butyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate?
The InChIKey is ISRQZVWDVKKMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3S/c1-22(2,3)27-21(26)17-12-16(14-5-4-6-15(23)11-14)20(25)24-9-7-13-8-10-28-19(13)18(17)24/h4-6,8,10-12H,7,9H2,1-3H3.
What are the key properties of tert-butyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate?
tert-butyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate is sourced from PubChem (CID 19020443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).