ethyl 6,7-difluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylate

C17H11F3N2O3 — CID 10617686

IUPACethyl 6,7-difluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccncc2F)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C17H11F3N2O3/c1-2-25-17(24)10-8-22(14-3-4-21-7-13(14)20)15-6-12(19)11(18)5-9(15)16(10)23/h3-8H,2H2,1H3
InChIKeyQYKAXWHIEJFPFP-UHFFFAOYSA-N
MW348.28 g/mol
LogP2.98
Rot. Bonds3

About ethyl 6,7-difluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylate

ethyl 6,7-difluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylate (PubChem CID 10617686) has the molecular formula C17H11F3N2O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is ethyl 6,7-difluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-difluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylate
PubChem CID10617686
Molecular FormulaC17H11F3N2O3
Molecular Weight348.28 g/mol
Exact Mass348.07
IUPAC Nameethyl 6,7-difluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccncc2F)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C17H11F3N2O3/c1-2-25-17(24)10-8-22(14-3-4-21-7-13(14)20)15-6-12(19)11(18)5-9(15)16(10)23/h3-8H,2H2,1H3
InChIKeyQYKAXWHIEJFPFP-UHFFFAOYSA-N
XLogP2.98
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-difluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-difluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylate (CID 10617686) is ethyl 6,7-difluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-difluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-difluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccncc2F)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 6,7-difluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is QYKAXWHIEJFPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3/c1-2-25-17(24)10-8-22(14-3-4-21-7-13(14)20)15-6-12(19)11(18)5-9(15)16(10)23/h3-8H,2H2,1H3.
What are the key properties of ethyl 6,7-difluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylate?
ethyl 6,7-difluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 348.28 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-difluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10617686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).