tert-butyl [8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizin-10-yl] carbonate

C22H20FNO4S — CID 70352670

IUPACtert-butyl [8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizin-10-yl] carbonate
SMILESCC(C)(C)OC(=O)Oc1cc(-c2cccc(F)c2)c(=O)n2c1-c1sccc1CC2
InChIInChI=1S/C22H20FNO4S/c1-22(2,3)28-21(26)27-17-12-16(14-5-4-6-15(23)11-14)20(25)24-9-7-13-8-10-29-19(13)18(17)24/h4-6,8,10-12H,7,9H2,1-3H3
InChIKeyJJXUWRIIQNIIRU-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.25
Rot. Bonds2

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

tert-butyl [8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizin-10-yl] carbonate (PubChem CID 70352670) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is tert-butyl [8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizin-10-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizin-10-yl] carbonate
PubChem CID70352670
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Nametert-butyl [8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizin-10-yl] carbonate
SMILESCC(C)(C)OC(=O)Oc1cc(-c2cccc(F)c2)c(=O)n2c1-c1sccc1CC2
InChIInChI=1S/C22H20FNO4S/c1-22(2,3)28-21(26)27-17-12-16(14-5-4-6-15(23)11-14)20(25)24-9-7-13-8-10-29-19(13)18(17)24/h4-6,8,10-12H,7,9H2,1-3H3
InChIKeyJJXUWRIIQNIIRU-UHFFFAOYSA-N
XLogP5.25
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]quinolizin-10-yl] carbonate?
The IUPAC name of tert-butyl [8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizin-10-yl] carbonate (CID 70352670) is tert-butyl [8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizin-10-yl] carbonate.
What is the SMILES notation for tert-butyl [8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizin-10-yl] carbonate?
The canonical SMILES for tert-butyl [8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizin-10-yl] carbonate is CC(C)(C)OC(=O)Oc1cc(-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]quinolizin-10-yl] carbonate?
The InChIKey is JJXUWRIIQNIIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4S/c1-22(2,3)28-21(26)27-17-12-16(14-5-4-6-15(23)11-14)20(25)24-9-7-13-8-10-29-19(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]quinolizin-10-yl] carbonate?
tert-butyl [8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizin-10-yl] carbonate has a molecular weight of 413.47 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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]quinolizin-10-yl] carbonate is sourced from PubChem (CID 70352670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).