methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylate

C18H12F3NO3 — CID 19353663

IUPACmethyl 4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)c(=O)n2ccccc12
InChIInChI=1S/C18H12F3NO3/c1-25-17(24)14-10-13(16(23)22-8-3-2-7-15(14)22)11-5-4-6-12(9-11)18(19,20)21/h2-10H,1H3
InChIKeyXDQWZADUIPVIDR-UHFFFAOYSA-N
MW347.29 g/mol
LogP3.77
Rot. Bonds2

About methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylate

methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylate (PubChem CID 19353663) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylate
PubChem CID19353663
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Namemethyl 4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)c(=O)n2ccccc12
InChIInChI=1S/C18H12F3NO3/c1-25-17(24)14-10-13(16(23)22-8-3-2-7-15(14)22)11-5-4-6-12(9-11)18(19,20)21/h2-10H,1H3
InChIKeyXDQWZADUIPVIDR-UHFFFAOYSA-N
XLogP3.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylate?
The IUPAC name of methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylate (CID 19353663) is methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylate?
The canonical SMILES for methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylate is COC(=O)c1cc(-c2cccc(C(F)(F)F)c2)c(=O)n2ccccc12.
What is the InChIKey of methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylate?
The InChIKey is XDQWZADUIPVIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3/c1-25-17(24)14-10-13(16(23)22-8-3-2-7-15(14)22)11-5-4-6-12(9-11)18(19,20)21/h2-10H,1H3.
What are the key properties of methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylate?
methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylate has a molecular weight of 347.29 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylate is sourced from PubChem (CID 19353663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).