6-fluoro-7-[3-[2-(2-methyl-1,2,4-triazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid

C20H16FN7O4S — CID 160809221

About 6-fluoro-7-[3-[2-(2-methyl-1,2,4-triazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid

6-fluoro-7-[3-[2-(2-methyl-1,2,4-triazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 160809221) has the molecular formula C20H16FN7O4S and a molecular weight of 469.46 g/mol. Its IUPAC name is 6-fluoro-7-[3-[2-(2-methyl-1,2,4-triazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-7-[3-[2-(2-methyl-1,2,4-triazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 160809221
• Molecular Formula: C20H16FN7O4S
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.10
• IUPAC Name: 6-fluoro-7-[3-[2-(2-methyl-1,2,4-triazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: Cn1ncnc1CC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C1
• InChI: InChI=1S/C20H16FN7O4S/c1-26-15(23-9-24-26)5-14(29)10-6-27(7-10)18-13(21)4-11-16(30)12(19(31)32)8-28(17(11)25-18)20-22-2-3-33-20/h2-4,8-10H,5-7H2,1H3,(H,31,32)
• InChIKey: SECCJOWOPWEEBY-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 136.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[3-[2-(2-methyl-1,2,4-triazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-fluoro-7-[3-[2-(2-methyl-1,2,4-triazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (CID 160809221) is 6-fluoro-7-[3-[2-(2-methyl-1,2,4-triazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-fluoro-7-[3-[2-(2-methyl-1,2,4-triazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-fluoro-7-[3-[2-(2-methyl-1,2,4-triazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is Cn1ncnc1CC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C1.

What is the InChIKey of 6-fluoro-7-[3-[2-(2-methyl-1,2,4-triazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is SECCJOWOPWEEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O4S/c1-26-15(23-9-24-26)5-14(29)10-6-27(7-10)18-13(21)4-11-16(30)12(19(31)32)8-28(17(11)25-18)20-22-2-3-33-20/h2-4,8-10H,5-7H2,1H3,(H,31,32).

What are the key properties of 6-fluoro-7-[3-[2-(2-methyl-1,2,4-triazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?

6-fluoro-7-[3-[2-(2-methyl-1,2,4-triazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 469.46 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-[3-[2-(2-methyl-1,2,4-triazol-3-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 160809221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).