[1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide

C20H24F2IN3O3 — CID 10029612

About [1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide

[1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide (PubChem CID 10029612) has the molecular formula C20H24F2IN3O3 and a molecular weight of 519.33 g/mol. Its IUPAC name is [1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide.

Molecular Properties

• Compound Name: [1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide
• PubChem CID: 10029612
• Molecular Formula: C20H24F2IN3O3
• Molecular Weight: 519.33 g/mol
• Exact Mass: 519.08
• IUPAC Name: [1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide
• SMILES: CC1([N+](C)(C)C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.[I-]
• InChI: InChI=1S/C20H23F2N3O3.HI/c1-20(25(2,3)4)9-23(10-20)17-14(21)7-12-16(15(17)22)24(11-5-6-11)8-13(18(12)26)19(27)28;/h7-8,11H,5-6,9-10H2,1-4H3;1H
• InChIKey: ITQCJBIWWAAGPK-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.33
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide?

The IUPAC name of [1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide (CID 10029612) is [1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide.

What is the SMILES notation for [1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide?

The canonical SMILES for [1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide is CC1([N+](C)(C)C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.[I-].

What is the InChIKey of [1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide?

The InChIKey is ITQCJBIWWAAGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3.HI/c1-20(25(2,3)4)9-23(10-20)17-14(21)7-12-16(15(17)22)24(11-5-6-11)8-13(18(12)26)19(27)28;/h7-8,11H,5-6,9-10H2,1-4H3;1H.

What are the key properties of [1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide?

[1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide has a molecular weight of 519.33 g/mol, XLogP of -0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide is sourced from PubChem (CID 10029612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).