1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid

C22H20F2N2O4 — CID 21220388

About 1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 21220388) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 21220388
• Molecular Formula: C22H20F2N2O4
• Molecular Weight: 414.41 g/mol
• Exact Mass: 414.14
• IUPAC Name: 1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc4c(c3)CN(C)C4)c(OCF)c21
• InChI: InChI=1S/C22H20F2N2O4/c1-3-26-10-16(22(28)29)20(27)15-7-17(24)18(21(19(15)26)30-11-23)12-4-5-13-8-25(2)9-14(13)6-12/h4-7,10H,3,8-9,11H2,1-2H3,(H,28,29)
• InChIKey: DOLUELNFZCKJRS-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.41
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid (CID 21220388) is 1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc4c(c3)CN(C)C4)c(OCF)c21.

What is the InChIKey of 1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is DOLUELNFZCKJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-3-26-10-16(22(28)29)20(27)15-7-17(24)18(21(19(15)26)30-11-23)12-4-5-13-8-25(2)9-14(13)6-12/h4-7,10H,3,8-9,11H2,1-2H3,(H,28,29).

What are the key properties of 1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?

1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 414.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 21220388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).