7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-(2-fluorosulfanylcyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

C21H23F2N3O4S — CID 143332523

About 7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-(2-fluorosulfanylcyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-(2-fluorosulfanylcyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 143332523) has the molecular formula C21H23F2N3O4S and a molecular weight of 451.50 g/mol. Its IUPAC name is 7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-(2-fluorosulfanylcyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-(2-fluorosulfanylcyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 143332523
• Molecular Formula: C21H23F2N3O4S
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.14
• IUPAC Name: 7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-(2-fluorosulfanylcyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CC(C)(N)C3(CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3SF)c12
• InChI: InChI=1S/C21H23F2N3O4S/c1-20(24)8-25(9-21(20)3-4-21)16-12(22)5-10-15(18(16)30-2)26(13-6-14(13)31-23)7-11(17(10)27)19(28)29/h5,7,13-14H,3-4,6,8-9,24H2,1-2H3,(H,28,29)
• InChIKey: JWKKIYJDNNEDMF-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 97.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-(2-fluorosulfanylcyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-(2-fluorosulfanylcyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 143332523) is 7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-(2-fluorosulfanylcyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-(2-fluorosulfanylcyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-(2-fluorosulfanylcyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CC(C)(N)C3(CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3SF)c12.

What is the InChIKey of 7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-(2-fluorosulfanylcyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JWKKIYJDNNEDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O4S/c1-20(24)8-25(9-21(20)3-4-21)16-12(22)5-10-15(18(16)30-2)26(13-6-14(13)31-23)7-11(17(10)27)19(28)29/h5,7,13-14H,3-4,6,8-9,24H2,1-2H3,(H,28,29).

What are the key properties of 7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-(2-fluorosulfanylcyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-(2-fluorosulfanylcyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 451.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-(2-fluorosulfanylcyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143332523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).