6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid

C14H13FN4O4 — CID 57084941

IUPAC6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid
SMILESCNN1C(=O)C(C(=O)O)Cc2cc(F)c(-n3ccnc3)c(O)c21
InChIInChI=1S/C14H13FN4O4/c1-16-19-10-7(4-8(13(19)21)14(22)23)5-9(15)11(12(10)20)18-3-2-17-6-18/h2-3,5-6,8,16,20H,4H2,1H3,(H,22,23)
InChIKeyKAEYRJHQNAOFGJ-UHFFFAOYSA-N
MW320.28 g/mol
LogP0.44
Rot. Bonds3

About 6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid

6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid (PubChem CID 57084941) has the molecular formula C14H13FN4O4 and a molecular weight of 320.28 g/mol. Its IUPAC name is 6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid
PubChem CID57084941
Molecular FormulaC14H13FN4O4
Molecular Weight320.28 g/mol
Exact Mass320.09
IUPAC Name6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid
SMILESCNN1C(=O)C(C(=O)O)Cc2cc(F)c(-n3ccnc3)c(O)c21
InChIInChI=1S/C14H13FN4O4/c1-16-19-10-7(4-8(13(19)21)14(22)23)5-9(15)11(12(10)20)18-3-2-17-6-18/h2-3,5-6,8,16,20H,4H2,1H3,(H,22,23)
InChIKeyKAEYRJHQNAOFGJ-UHFFFAOYSA-N
XLogP0.44
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid (CID 57084941) is 6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid is CNN1C(=O)C(C(=O)O)Cc2cc(F)c(-n3ccnc3)c(O)c21.
What is the InChIKey of 6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid?
The InChIKey is KAEYRJHQNAOFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O4/c1-16-19-10-7(4-8(13(19)21)14(22)23)5-9(15)11(12(10)20)18-3-2-17-6-18/h2-3,5-6,8,16,20H,4H2,1H3,(H,22,23).
What are the key properties of 6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid?
6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid has a molecular weight of 320.28 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid is sourced from PubChem (CID 57084941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).