7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C18H14ClF2N5O3 — CID 54124556

About 7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 54124556) has the molecular formula C18H14ClF2N5O3 and a molecular weight of 421.79 g/mol. Its IUPAC name is 7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 54124556
• Molecular Formula: C18H14ClF2N5O3
• Molecular Weight: 421.79 g/mol
• Exact Mass: 421.08
• IUPAC Name: 7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: Nc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(N)C4)nc32)c(Cl)cc1F
• InChI: InChI=1S/C18H14ClF2N5O3/c19-10-2-11(20)13(23)3-14(10)26-6-9(18(28)29)15(27)8-1-12(21)17(24-16(8)26)25-4-7(22)5-25/h1-3,6-7H,4-5,22-23H2,(H,28,29)
• InChIKey: NQAVDIHNDVIDBM-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 127.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.79
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 54124556) is 7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is Nc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(N)C4)nc32)c(Cl)cc1F.

What is the InChIKey of 7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is NQAVDIHNDVIDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N5O3/c19-10-2-11(20)13(23)3-14(10)26-6-9(18(28)29)15(27)8-1-12(21)17(24-16(8)26)25-4-7(22)5-25/h1-3,6-7H,4-5,22-23H2,(H,28,29).

What are the key properties of 7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 421.79 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 54124556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).