1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid

C22H22F2N4O3 — CID 15518476

About 1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid

1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 15518476) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 15518476
• Molecular Formula: C22H22F2N4O3
• Molecular Weight: 428.44 g/mol
• Exact Mass: 428.17
• IUPAC Name: 1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1cc(F)c(N)cc1-n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)c(C)c21
• InChI: InChI=1S/C22H22F2N4O3/c1-10-4-14(23)16(25)6-17(10)28-7-13(21(30)31)20(29)12-5-15(24)19(11(2)18(12)28)27-8-22(3,26)9-27/h4-7H,8-9,25-26H2,1-3H3,(H,30,31)
• InChIKey: JTVJHXTXOBQIET-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 114.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.44
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 15518476) is 1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid is Cc1cc(F)c(N)cc1-n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)c(C)c21.

What is the InChIKey of 1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JTVJHXTXOBQIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-10-4-14(23)16(25)6-17(10)28-7-13(21(30)31)20(29)12-5-15(24)19(11(2)18(12)28)27-8-22(3,26)9-27/h4-7H,8-9,25-26H2,1-3H3,(H,30,31).

What are the key properties of 1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 428.44 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 15518476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).