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

C13H7F2N3O4 — CID 22369317

IUPAC5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid
SMILESNc1c(F)c(F)cc2c1c(=O)c(C(=O)O)cn2-c1ccon1
InChIInChI=1S/C13H7F2N3O4/c14-6-3-7-9(11(16)10(6)15)12(19)5(13(20)21)4-18(7)8-1-2-22-17-8/h1-4H,16H2,(H,20,21)
InChIKeyUKMJRSIZFCZYLC-UHFFFAOYSA-N
MW307.21 g/mol
LogP1.54
Rot. Bonds2

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

5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 22369317) has the molecular formula C13H7F2N3O4 and a molecular weight of 307.21 g/mol. Its IUPAC name is 5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID22369317
Molecular FormulaC13H7F2N3O4
Molecular Weight307.21 g/mol
Exact Mass307.04
IUPAC Name5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid
SMILESNc1c(F)c(F)cc2c1c(=O)c(C(=O)O)cn2-c1ccon1
InChIInChI=1S/C13H7F2N3O4/c14-6-3-7-9(11(16)10(6)15)12(19)5(13(20)21)4-18(7)8-1-2-22-17-8/h1-4H,16H2,(H,20,21)
InChIKeyUKMJRSIZFCZYLC-UHFFFAOYSA-N
XLogP1.54
TPSA111.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 22369314
ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate
CID 22369284
6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 19939858
7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 139792981
7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methyl-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220375
ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate
CID 67759298
1-(2-amino-4-pyridinyl)-6-chloro-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 156848278
1-(3-amino-2,4,6-trifluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 22441073
5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 139769471
3-amino-4,5-difluoro-2-hydroxybenzoic acid
CID 83817838
5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 167360947
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 5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid (CID 22369317) is 5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid is Nc1c(F)c(F)cc2c1c(=O)c(C(=O)O)cn2-c1ccon1.
What is the InChIKey of 5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is UKMJRSIZFCZYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2N3O4/c14-6-3-7-9(11(16)10(6)15)12(19)5(13(20)21)4-18(7)8-1-2-22-17-8/h1-4H,16H2,(H,20,21).
What are the key properties of 5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid?
5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 307.21 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22369317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).