3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C26H30FN3O11 — CID 142446658

About 3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 142446658) has the molecular formula C26H30FN3O11 and a molecular weight of 579.53 g/mol. Its IUPAC name is 3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

• Compound Name: 3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• PubChem CID: 142446658
• Molecular Formula: C26H30FN3O11
• Molecular Weight: 579.53 g/mol
• Exact Mass: 579.19
• IUPAC Name: 3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• SMILES: O=C(O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc2cc(OOOOOOOOOF)ccc2c1
• InChI: InChI=1S/C26H30FN3O11/c27-34-36-38-40-41-39-37-35-33-23-12-10-20-14-21(17-29-24(20)16-23)19(15-25(31)32)6-3-1-2-4-8-22-11-9-18-7-5-13-28-26(18)30-22/h9-12,14,16-17,19H,1-8,13,15H2,(H,28,30)(H,31,32)
• InChIKey: STMDCZCBPFXGGN-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 158.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.53
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The IUPAC name of 3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 142446658) is 3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

What is the SMILES notation for 3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The canonical SMILES for 3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is O=C(O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc2cc(OOOOOOOOOF)ccc2c1.

What is the InChIKey of 3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The InChIKey is STMDCZCBPFXGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O11/c27-34-36-38-40-41-39-37-35-33-23-12-10-20-14-21(17-29-24(20)16-23)19(15-25(31)32)6-3-1-2-4-8-22-11-9-18-7-5-13-28-26(18)30-22/h9-12,14,16-17,19H,1-8,13,15H2,(H,28,30)(H,31,32).

What are the key properties of 3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 579.53 g/mol, XLogP of 5.46, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 142446658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).