1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C21H23F2N3O3 — CID 22417097

About 1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 22417097) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 22417097
• Molecular Formula: C21H23F2N3O3
• Molecular Weight: 403.43 g/mol
• Exact Mass: 403.17
• IUPAC Name: 1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CN(C)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC12CC2
• InChI: InChI=1S/C21H23F2N3O3/c1-24(2)15-9-25(10-21(15)5-6-21)18-14(22)7-12-17(16(18)23)26(11-3-4-11)8-13(19(12)27)20(28)29/h7-8,11,15H,3-6,9-10H2,1-2H3,(H,28,29)
• InChIKey: FEKZBADMAQGVOW-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.43
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 22417097) is 1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CN(C)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC12CC2.

What is the InChIKey of 1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is FEKZBADMAQGVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-24(2)15-9-25(10-21(15)5-6-21)18-14(22)7-12-17(16(18)23)26(11-3-4-11)8-13(19(12)27)20(28)29/h7-8,11,15H,3-6,9-10H2,1-2H3,(H,28,29).

What are the key properties of 1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 403.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22417097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).