ethyl 1-(acetyloxymethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate

C22H19ClFNO5 — CID 58626726

IUPACethyl 1-(acetyloxymethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(COC(C)=O)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C22H19ClFNO5/c1-3-29-22(28)17-10-16(12-30-13(2)26)19-8-7-14(11-25(19)21(17)27)9-15-5-4-6-18(23)20(15)24/h4-8,10-11H,3,9,12H2,1-2H3
InChIKeyOJOKVODGNKVPJF-UHFFFAOYSA-N
MW431.85 g/mol
LogP3.92
Rot. Bonds6

About ethyl 1-(acetyloxymethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate

ethyl 1-(acetyloxymethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate (PubChem CID 58626726) has the molecular formula C22H19ClFNO5 and a molecular weight of 431.85 g/mol. Its IUPAC name is ethyl 1-(acetyloxymethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(acetyloxymethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate
PubChem CID58626726
Molecular FormulaC22H19ClFNO5
Molecular Weight431.85 g/mol
Exact Mass431.09
IUPAC Nameethyl 1-(acetyloxymethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(COC(C)=O)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C22H19ClFNO5/c1-3-29-22(28)17-10-16(12-30-13(2)26)19-8-7-14(11-25(19)21(17)27)9-15-5-4-6-18(23)20(15)24/h4-8,10-11H,3,9,12H2,1-2H3
InChIKeyOJOKVODGNKVPJF-UHFFFAOYSA-N
XLogP3.92
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(acetyloxymethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-(acetyloxymethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate (CID 58626726) is ethyl 1-(acetyloxymethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-(acetyloxymethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-(acetyloxymethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(COC(C)=O)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O.
What is the InChIKey of ethyl 1-(acetyloxymethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate?
The InChIKey is OJOKVODGNKVPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO5/c1-3-29-22(28)17-10-16(12-30-13(2)26)19-8-7-14(11-25(19)21(17)27)9-15-5-4-6-18(23)20(15)24/h4-8,10-11H,3,9,12H2,1-2H3.
What are the key properties of ethyl 1-(acetyloxymethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate?
ethyl 1-(acetyloxymethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 431.85 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(acetyloxymethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 58626726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).