ethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate

C13H11ClFNO3 — CID 56608591

IUPACethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1ccc2c(C)c(Cl)c(F)cn2c1=O
InChIInChI=1S/C13H11ClFNO3/c1-3-19-13(18)8-4-5-10-7(2)11(14)9(15)6-16(10)12(8)17/h4-6H,3H2,1-2H3
InChIKeyIQVCZVWCVJBRFR-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.58
Rot. Bonds2

About ethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate

ethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 56608591) has the molecular formula C13H11ClFNO3 and a molecular weight of 283.69 g/mol. Its IUPAC name is ethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
PubChem CID56608591
Molecular FormulaC13H11ClFNO3
Molecular Weight283.69 g/mol
Exact Mass283.04
IUPAC Nameethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1ccc2c(C)c(Cl)c(F)cn2c1=O
InChIInChI=1S/C13H11ClFNO3/c1-3-19-13(18)8-4-5-10-7(2)11(14)9(15)6-16(10)12(8)17/h4-6H,3H2,1-2H3
InChIKeyIQVCZVWCVJBRFR-UHFFFAOYSA-N
XLogP2.58
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate (CID 56608591) is ethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1ccc2c(C)c(Cl)c(F)cn2c1=O.
What is the InChIKey of ethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The InChIKey is IQVCZVWCVJBRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO3/c1-3-19-13(18)8-4-5-10-7(2)11(14)9(15)6-16(10)12(8)17/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
ethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 283.69 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 56608591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).