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

C23H24FN5O5S — CID 142434988

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

6-fluoro-7-[3-(oxepan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142434988) has the molecular formula C23H24FN5O5S and a molecular weight of 501.54 g/mol. Its IUPAC name is 6-fluoro-7-[3-(oxepan-2-ylmethylcarbamoyl)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-(oxepan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 142434988
• Molecular Formula: C23H24FN5O5S
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.15
• IUPAC Name: 6-fluoro-7-[3-(oxepan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2nccs2)c2nc(N3CC(C(=O)NCC4CCCCCO4)C3)c(F)cc2c1=O
• InChI: InChI=1S/C23H24FN5O5S/c24-17-8-15-18(30)16(22(32)33)12-29(23-25-5-7-35-23)19(15)27-20(17)28-10-13(11-28)21(31)26-9-14-4-2-1-3-6-34-14/h5,7-8,12-14H,1-4,6,9-11H2,(H,26,31)(H,32,33)
• InChIKey: PEWPBYFQXSDCAF-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[3-(oxepan-2-ylmethylcarbamoyl)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-(oxepan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (CID 142434988) is 6-fluoro-7-[3-(oxepan-2-ylmethylcarbamoyl)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-(oxepan-2-ylmethylcarbamoyl)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-(oxepan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is O=C(O)c1cn(-c2nccs2)c2nc(N3CC(C(=O)NCC4CCCCCO4)C3)c(F)cc2c1=O.

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

The InChIKey is PEWPBYFQXSDCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O5S/c24-17-8-15-18(30)16(22(32)33)12-29(23-25-5-7-35-23)19(15)27-20(17)28-10-13(11-28)21(31)26-9-14-4-2-1-3-6-34-14/h5,7-8,12-14H,1-4,6,9-11H2,(H,26,31)(H,32,33).

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

6-fluoro-7-[3-(oxepan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 501.54 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-[3-(oxepan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142434988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).