methyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate

C23H18F3NO4 — CID 88925670

IUPACmethyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(C(=O)C(F)(F)F)cc3)ccn2c1=O
InChIInChI=1S/C23H18F3NO4/c1-12-16(13-5-7-15(8-6-13)20(28)23(24,25)26)9-10-27-19(12)17(14-3-4-14)11-18(21(27)29)22(30)31-2/h5-11,14H,3-4H2,1-2H3
InChIKeyOXCPGYPTDRVIDH-UHFFFAOYSA-N
MW429.39 g/mol
LogP4.68
Rot. Bonds4

About methyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate

methyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate (PubChem CID 88925670) has the molecular formula C23H18F3NO4 and a molecular weight of 429.39 g/mol. Its IUPAC name is methyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate
PubChem CID88925670
Molecular FormulaC23H18F3NO4
Molecular Weight429.39 g/mol
Exact Mass429.12
IUPAC Namemethyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(C(=O)C(F)(F)F)cc3)ccn2c1=O
InChIInChI=1S/C23H18F3NO4/c1-12-16(13-5-7-15(8-6-13)20(28)23(24,25)26)9-10-27-19(12)17(14-3-4-14)11-18(21(27)29)22(30)31-2/h5-11,14H,3-4H2,1-2H3
InChIKeyOXCPGYPTDRVIDH-UHFFFAOYSA-N
XLogP4.68
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate?
The IUPAC name of methyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate (CID 88925670) is methyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate.
What is the SMILES notation for methyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate?
The canonical SMILES for methyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate is COC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(C(=O)C(F)(F)F)cc3)ccn2c1=O.
What is the InChIKey of methyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate?
The InChIKey is OXCPGYPTDRVIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO4/c1-12-16(13-5-7-15(8-6-13)20(28)23(24,25)26)9-10-27-19(12)17(14-3-4-14)11-18(21(27)29)22(30)31-2/h5-11,14H,3-4H2,1-2H3.
What are the key properties of methyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate?
methyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate has a molecular weight of 429.39 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate is sourced from PubChem (CID 88925670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).