ethyl 2-(3,4-difluorophenyl)-4-oxoquinolizine-1-carboxylate

C18H13F2NO3 — CID 138970996

IUPACethyl 2-(3,4-difluorophenyl)-4-oxoquinolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)c(F)c2)cc(=O)n2ccccc12
InChIInChI=1S/C18H13F2NO3/c1-2-24-18(23)17-12(11-6-7-13(19)14(20)9-11)10-16(22)21-8-4-3-5-15(17)21/h3-10H,2H2,1H3
InChIKeyAREHLDIXONCYOK-UHFFFAOYSA-N
MW329.30 g/mol
LogP3.42
Rot. Bonds3

About ethyl 2-(3,4-difluorophenyl)-4-oxoquinolizine-1-carboxylate

ethyl 2-(3,4-difluorophenyl)-4-oxoquinolizine-1-carboxylate (PubChem CID 138970996) has the molecular formula C18H13F2NO3 and a molecular weight of 329.30 g/mol. Its IUPAC name is ethyl 2-(3,4-difluorophenyl)-4-oxoquinolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-difluorophenyl)-4-oxoquinolizine-1-carboxylate
PubChem CID138970996
Molecular FormulaC18H13F2NO3
Molecular Weight329.30 g/mol
Exact Mass329.09
IUPAC Nameethyl 2-(3,4-difluorophenyl)-4-oxoquinolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)c(F)c2)cc(=O)n2ccccc12
InChIInChI=1S/C18H13F2NO3/c1-2-24-18(23)17-12(11-6-7-13(19)14(20)9-11)10-16(22)21-8-4-3-5-15(17)21/h3-10H,2H2,1H3
InChIKeyAREHLDIXONCYOK-UHFFFAOYSA-N
XLogP3.42
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-difluorophenyl)-4-oxoquinolizine-1-carboxylate?
The IUPAC name of ethyl 2-(3,4-difluorophenyl)-4-oxoquinolizine-1-carboxylate (CID 138970996) is ethyl 2-(3,4-difluorophenyl)-4-oxoquinolizine-1-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-difluorophenyl)-4-oxoquinolizine-1-carboxylate?
The canonical SMILES for ethyl 2-(3,4-difluorophenyl)-4-oxoquinolizine-1-carboxylate is CCOC(=O)c1c(-c2ccc(F)c(F)c2)cc(=O)n2ccccc12.
What is the InChIKey of ethyl 2-(3,4-difluorophenyl)-4-oxoquinolizine-1-carboxylate?
The InChIKey is AREHLDIXONCYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO3/c1-2-24-18(23)17-12(11-6-7-13(19)14(20)9-11)10-16(22)21-8-4-3-5-15(17)21/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-(3,4-difluorophenyl)-4-oxoquinolizine-1-carboxylate?
ethyl 2-(3,4-difluorophenyl)-4-oxoquinolizine-1-carboxylate has a molecular weight of 329.30 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-difluorophenyl)-4-oxoquinolizine-1-carboxylate is sourced from PubChem (CID 138970996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).