5-amino-8-chloro-7-(4,7-diazaspiro[2.5]octan-7-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid

C18H19ClF2N4O3 — CID 22417201

About 5-amino-8-chloro-7-(4,7-diazaspiro[2.5]octan-7-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid

5-amino-8-chloro-7-(4,7-diazaspiro[2.5]octan-7-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 22417201) has the molecular formula C18H19ClF2N4O3 and a molecular weight of 412.82 g/mol. Its IUPAC name is 5-amino-8-chloro-7-(4,7-diazaspiro[2.5]octan-7-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-8-chloro-7-(4,7-diazaspiro[2.5]octan-7-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 22417201
• Molecular Formula: C18H19ClF2N4O3
• Molecular Weight: 412.82 g/mol
• Exact Mass: 412.11
• IUPAC Name: 5-amino-8-chloro-7-(4,7-diazaspiro[2.5]octan-7-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
• SMILES: Nc1c(F)c(N2CCNC3(CC3)C2)c(Cl)c2c1c(=O)c(C(=O)O)cn2CCF
• InChI: InChI=1S/C18H19ClF2N4O3/c19-11-14-10(16(26)9(17(27)28)7-24(14)5-3-20)13(22)12(21)15(11)25-6-4-23-18(8-25)1-2-18/h7,23H,1-6,8,22H2,(H,27,28)
• InChIKey: VUZQMQXYGRFPEX-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 100.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.82
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-chloro-7-(4,7-diazaspiro[2.5]octan-7-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-8-chloro-7-(4,7-diazaspiro[2.5]octan-7-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid (CID 22417201) is 5-amino-8-chloro-7-(4,7-diazaspiro[2.5]octan-7-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-8-chloro-7-(4,7-diazaspiro[2.5]octan-7-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-8-chloro-7-(4,7-diazaspiro[2.5]octan-7-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid is Nc1c(F)c(N2CCNC3(CC3)C2)c(Cl)c2c1c(=O)c(C(=O)O)cn2CCF.

What is the InChIKey of 5-amino-8-chloro-7-(4,7-diazaspiro[2.5]octan-7-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is VUZQMQXYGRFPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N4O3/c19-11-14-10(16(26)9(17(27)28)7-24(14)5-3-20)13(22)12(21)15(11)25-6-4-23-18(8-25)1-2-18/h7,23H,1-6,8,22H2,(H,27,28).

What are the key properties of 5-amino-8-chloro-7-(4,7-diazaspiro[2.5]octan-7-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid?

5-amino-8-chloro-7-(4,7-diazaspiro[2.5]octan-7-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 412.82 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-8-chloro-7-(4,7-diazaspiro[2.5]octan-7-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22417201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).