ethyl 6,7-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate

C17H11F3N2O3 — CID 10831553

IUPACethyl 6,7-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C17H11F3N2O3/c1-2-25-17(24)11-8-22(15-4-3-9(18)7-21-15)14-6-13(20)12(19)5-10(14)16(11)23/h3-8H,2H2,1H3
InChIKeyLYWKGYMLJMIONS-UHFFFAOYSA-N
MW348.28 g/mol
LogP2.98
Rot. Bonds3

About ethyl 6,7-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate

ethyl 6,7-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate (PubChem CID 10831553) has the molecular formula C17H11F3N2O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is ethyl 6,7-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
PubChem CID10831553
Molecular FormulaC17H11F3N2O3
Molecular Weight348.28 g/mol
Exact Mass348.07
IUPAC Nameethyl 6,7-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C17H11F3N2O3/c1-2-25-17(24)11-8-22(15-4-3-9(18)7-21-15)14-6-13(20)12(19)5-10(14)16(11)23/h3-8H,2H2,1H3
InChIKeyLYWKGYMLJMIONS-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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Related Compounds

Amfonelic Acid
CID 2137
Nalidixate Sodium Anhydrous
CID 3864541
Ethyl 7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 5373687
Ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 1268243
Prop-2-enyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 3981051
1-Ethyl-6-fluoro-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 461335
6-Fluoro-1-methyl-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 463720
5-Amino-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-[2-(2-pyridylamino)ethylamino]quinoline-3-carboxylic acid
CID 24752946
5-Amino-1-cyclopropyl-6,8-difluoro-7-[2-(2-pyridylamino)ethylamino]-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
CID 24753198
5-Amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
CID 24753849
1-[[2-Fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24966347
8-Fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967789

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate (CID 10831553) is ethyl 6,7-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 6,7-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is LYWKGYMLJMIONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3/c1-2-25-17(24)11-8-22(15-4-3-9(18)7-21-15)14-6-13(20)12(19)5-10(14)16(11)23/h3-8H,2H2,1H3.
What are the key properties of ethyl 6,7-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
ethyl 6,7-difluoro-1-(5-fluoro-2-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-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10831553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).