8-chloro-1-cyclopropyl-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C19H16ClF4N3O4 — CID 10253773

About 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid

8-chloro-1-cyclopropyl-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 10253773) has the molecular formula C19H16ClF4N3O4 and a molecular weight of 461.80 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 10253773
• Molecular Formula: C19H16ClF4N3O4
• Molecular Weight: 461.80 g/mol
• Exact Mass: 461.08
• IUPAC Name: 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CN(C(=O)C(F)(F)F)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
• InChI: InChI=1S/C19H16ClF4N3O4/c1-25(18(31)19(22,23)24)9-5-26(6-9)15-12(21)4-10-14(13(15)20)27(8-2-3-8)7-11(16(10)28)17(29)30/h4,7-9H,2-3,5-6H2,1H3,(H,29,30)
• InChIKey: XLVWXAMGVWXRTN-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.80
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 10253773) is 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CN(C(=O)C(F)(F)F)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1.

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

The InChIKey is XLVWXAMGVWXRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N3O4/c1-25(18(31)19(22,23)24)9-5-26(6-9)15-12(21)4-10-14(13(15)20)27(8-2-3-8)7-11(16(10)28)17(29)30/h4,7-9H,2-3,5-6H2,1H3,(H,29,30).

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

8-chloro-1-cyclopropyl-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 461.80 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10253773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).