ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate

C19H14F3NO4 — CID 58252060

IUPACethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1c(O)c(Cc2ccc(F)c(F)c2)c2ccc(F)cn2c1=O
InChIInChI=1S/C19H14F3NO4/c1-2-27-19(26)16-17(24)12(7-10-3-5-13(21)14(22)8-10)15-6-4-11(20)9-23(15)18(16)25/h3-6,8-9,24H,2,7H2,1H3
InChIKeyZKPUJSJMUQTIFH-UHFFFAOYSA-N
MW377.32 g/mol
LogP3.19
Rot. Bonds4

About ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate

ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate (PubChem CID 58252060) has the molecular formula C19H14F3NO4 and a molecular weight of 377.32 g/mol. Its IUPAC name is ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate
PubChem CID58252060
Molecular FormulaC19H14F3NO4
Molecular Weight377.32 g/mol
Exact Mass377.09
IUPAC Nameethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1c(O)c(Cc2ccc(F)c(F)c2)c2ccc(F)cn2c1=O
InChIInChI=1S/C19H14F3NO4/c1-2-27-19(26)16-17(24)12(7-10-3-5-13(21)14(22)8-10)15-6-4-11(20)9-23(15)18(16)25/h3-6,8-9,24H,2,7H2,1H3
InChIKeyZKPUJSJMUQTIFH-UHFFFAOYSA-N
XLogP3.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate (CID 58252060) is ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1c(O)c(Cc2ccc(F)c(F)c2)c2ccc(F)cn2c1=O.
What is the InChIKey of ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate?
The InChIKey is ZKPUJSJMUQTIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4/c1-2-27-19(26)16-17(24)12(7-10-3-5-13(21)14(22)8-10)15-6-4-11(20)9-23(15)18(16)25/h3-6,8-9,24H,2,7H2,1H3.
What are the key properties of ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate?
ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate has a molecular weight of 377.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 58252060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).