4-[3-carboxy-6-fluoro-1-(1-iodoethyl)-4-oxoquinolin-7-yl]-2,6-dimethylpyridine-3,5-dicarboxylic acid

C21H16FIN2O7 — CID 70470841

About 4-[3-carboxy-6-fluoro-1-(1-iodoethyl)-4-oxoquinolin-7-yl]-2,6-dimethylpyridine-3,5-dicarboxylic acid

4-[3-carboxy-6-fluoro-1-(1-iodoethyl)-4-oxoquinolin-7-yl]-2,6-dimethylpyridine-3,5-dicarboxylic acid (PubChem CID 70470841) has the molecular formula C21H16FIN2O7 and a molecular weight of 554.27 g/mol. Its IUPAC name is 4-[3-carboxy-6-fluoro-1-(1-iodoethyl)-4-oxoquinolin-7-yl]-2,6-dimethylpyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[3-carboxy-6-fluoro-1-(1-iodoethyl)-4-oxoquinolin-7-yl]-2,6-dimethylpyridine-3,5-dicarboxylic acid
• PubChem CID: 70470841
• Molecular Formula: C21H16FIN2O7
• Molecular Weight: 554.27 g/mol
• Exact Mass: 554.00
• IUPAC Name: 4-[3-carboxy-6-fluoro-1-(1-iodoethyl)-4-oxoquinolin-7-yl]-2,6-dimethylpyridine-3,5-dicarboxylic acid
• SMILES: Cc1nc(C)c(C(=O)O)c(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)I)c1C(=O)O
• InChI: InChI=1S/C21H16FIN2O7/c1-7-15(20(29)30)17(16(21(31)32)8(2)24-7)10-5-14-11(4-13(10)22)18(26)12(19(27)28)6-25(14)9(3)23/h4-6,9H,1-3H3,(H,27,28)(H,29,30)(H,31,32)
• InChIKey: JLVOGGWAMGVSCJ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 146.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.27
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-6-fluoro-1-(1-iodoethyl)-4-oxoquinolin-7-yl]-2,6-dimethylpyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[3-carboxy-6-fluoro-1-(1-iodoethyl)-4-oxoquinolin-7-yl]-2,6-dimethylpyridine-3,5-dicarboxylic acid (CID 70470841) is 4-[3-carboxy-6-fluoro-1-(1-iodoethyl)-4-oxoquinolin-7-yl]-2,6-dimethylpyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 4-[3-carboxy-6-fluoro-1-(1-iodoethyl)-4-oxoquinolin-7-yl]-2,6-dimethylpyridine-3,5-dicarboxylic acid?

The canonical SMILES for 4-[3-carboxy-6-fluoro-1-(1-iodoethyl)-4-oxoquinolin-7-yl]-2,6-dimethylpyridine-3,5-dicarboxylic acid is Cc1nc(C)c(C(=O)O)c(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)I)c1C(=O)O.

What is the InChIKey of 4-[3-carboxy-6-fluoro-1-(1-iodoethyl)-4-oxoquinolin-7-yl]-2,6-dimethylpyridine-3,5-dicarboxylic acid?

The InChIKey is JLVOGGWAMGVSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FIN2O7/c1-7-15(20(29)30)17(16(21(31)32)8(2)24-7)10-5-14-11(4-13(10)22)18(26)12(19(27)28)6-25(14)9(3)23/h4-6,9H,1-3H3,(H,27,28)(H,29,30)(H,31,32).

What are the key properties of 4-[3-carboxy-6-fluoro-1-(1-iodoethyl)-4-oxoquinolin-7-yl]-2,6-dimethylpyridine-3,5-dicarboxylic acid?

4-[3-carboxy-6-fluoro-1-(1-iodoethyl)-4-oxoquinolin-7-yl]-2,6-dimethylpyridine-3,5-dicarboxylic acid has a molecular weight of 554.27 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-carboxy-6-fluoro-1-(1-iodoethyl)-4-oxoquinolin-7-yl]-2,6-dimethylpyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70470841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).