1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid

C21H18ClF3N4O3 — CID 54030433

About 1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 54030433) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is 1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 54030433
• Molecular Formula: C21H18ClF3N4O3
• Molecular Weight: 466.85 g/mol
• Exact Mass: 466.10
• IUPAC Name: 1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: NCCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4cc(N)c(F)cc4F)c3c2Cl)C1
• InChI: InChI=1S/C21H18ClF3N4O3/c22-17-18-10(3-14(25)19(17)28-6-9(7-28)1-2-26)20(30)11(21(31)32)8-29(18)16-5-15(27)12(23)4-13(16)24/h3-5,8-9H,1-2,6-7,26-27H2,(H,31,32)
• InChIKey: LFESXDXFFANKBA-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 114.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.85
LogP ≤ 5	3.13
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-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 54030433) is 1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid is NCCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4cc(N)c(F)cc4F)c3c2Cl)C1.

What is the InChIKey of 1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is LFESXDXFFANKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c22-17-18-10(3-14(25)19(17)28-6-9(7-28)1-2-26)20(30)11(21(31)32)8-29(18)16-5-15(27)12(23)4-13(16)24/h3-5,8-9H,1-2,6-7,26-27H2,(H,31,32).

What are the key properties of 1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid?

1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 466.85 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 54030433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).