6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid

C14H9F2N3O4 — CID 19939858

IUPAC6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCc1nonc1-n1cc(C(=O)O)c(=O)c2c(C)c(F)c(F)cc21
InChIInChI=1S/C14H9F2N3O4/c1-5-10-9(3-8(15)11(5)16)19(13-6(2)17-23-18-13)4-7(12(10)20)14(21)22/h3-4H,1-2H3,(H,21,22)
InChIKeyTZXFPHTXHIMLCM-UHFFFAOYSA-N
MW321.24 g/mol
LogP1.97
Rot. Bonds2

About 6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid

6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 19939858) has the molecular formula C14H9F2N3O4 and a molecular weight of 321.24 g/mol. Its IUPAC name is 6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID19939858
Molecular FormulaC14H9F2N3O4
Molecular Weight321.24 g/mol
Exact Mass321.06
IUPAC Name6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCc1nonc1-n1cc(C(=O)O)c(=O)c2c(C)c(F)c(F)cc21
InChIInChI=1S/C14H9F2N3O4/c1-5-10-9(3-8(15)11(5)16)19(13-6(2)17-23-18-13)4-7(12(10)20)14(21)22/h3-4H,1-2H3,(H,21,22)
InChIKeyTZXFPHTXHIMLCM-UHFFFAOYSA-N
XLogP1.97
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 22369317
7-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-6-fluoro-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67784060
1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid
CID 19024491
difluoroboranyl 1-cyclopropyl-6,7-difluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 59342464
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
6,7-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 10776368
1-[5-amino-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 138556154
1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 19046050
ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate
CID 22369284
6-fluoro-1-(5-fluoro-1,3-thiazol-2-yl)-7-(3-formylazetidin-1-yl)-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 146414308
1-cyclopropyl-6-fluoro-5-methyl-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid
CID 139636868
1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 143136205

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid (CID 19939858) is 6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid is Cc1nonc1-n1cc(C(=O)O)c(=O)c2c(C)c(F)c(F)cc21.
What is the InChIKey of 6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is TZXFPHTXHIMLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O4/c1-5-10-9(3-8(15)11(5)16)19(13-6(2)17-23-18-13)4-7(12(10)20)14(21)22/h3-4H,1-2H3,(H,21,22).
What are the key properties of 6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid?
6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 321.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19939858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).