1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C21H23F3N2O6 — CID 11775439

About 1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 11775439) has the molecular formula C21H23F3N2O6 and a molecular weight of 456.42 g/mol. Its IUPAC name is 1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 11775439
• Molecular Formula: C21H23F3N2O6
• Molecular Weight: 456.42 g/mol
• Exact Mass: 456.15
• IUPAC Name: 1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCC(C(O)C(F)(F)CO)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C21H23F3N2O6/c1-32-18-15-12(17(28)13(20(30)31)8-26(15)11-2-3-11)6-14(22)16(18)25-5-4-10(7-25)19(29)21(23,24)9-27/h6,8,10-11,19,27,29H,2-5,7,9H2,1H3,(H,30,31)
• InChIKey: ZHNCTQBFXMOYKY-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 112.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.42
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 11775439) is 1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCC(C(O)C(F)(F)CO)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ZHNCTQBFXMOYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O6/c1-32-18-15-12(17(28)13(20(30)31)8-26(15)11-2-3-11)6-14(22)16(18)25-5-4-10(7-25)19(29)21(23,24)9-27/h6,8,10-11,19,27,29H,2-5,7,9H2,1H3,(H,30,31).

What are the key properties of 1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 456.42 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11775439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).