8-chloro-1-cyclopropyl-6-fluoro-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid

C20H21ClFN3O3 — CID 139707105

About 8-chloro-1-cyclopropyl-6-fluoro-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid

8-chloro-1-cyclopropyl-6-fluoro-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 139707105) has the molecular formula C20H21ClFN3O3 and a molecular weight of 405.86 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6-fluoro-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-1-cyclopropyl-6-fluoro-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 139707105
• Molecular Formula: C20H21ClFN3O3
• Molecular Weight: 405.86 g/mol
• Exact Mass: 405.13
• IUPAC Name: 8-chloro-1-cyclopropyl-6-fluoro-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC12CC2
• InChI: InChI=1S/C20H21ClFN3O3/c1-23-14-8-24(9-20(14)4-5-20)17-13(22)6-11-16(15(17)21)25(10-2-3-10)7-12(18(11)26)19(27)28/h6-7,10,14,23H,2-5,8-9H2,1H3,(H,27,28)
• InChIKey: KZVIBQVCRCGRPX-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.86
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid (CID 139707105) is 8-chloro-1-cyclopropyl-6-fluoro-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 8-chloro-1-cyclopropyl-6-fluoro-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid is CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC12CC2.

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

The InChIKey is KZVIBQVCRCGRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3/c1-23-14-8-24(9-20(14)4-5-20)17-13(22)6-11-16(15(17)21)25(10-2-3-10)7-12(18(11)26)19(27)28/h6-7,10,14,23H,2-5,8-9H2,1H3,(H,27,28).

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

8-chloro-1-cyclopropyl-6-fluoro-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 405.86 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-cyclopropyl-6-fluoro-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139707105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).