[2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

C34H24ClFN2O5 — CID 4080534

About [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4080534) has the molecular formula C34H24ClFN2O5 and a molecular weight of 595.03 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4080534
• Molecular Formula: C34H24ClFN2O5
• Molecular Weight: 595.03 g/mol
• Exact Mass: 594.14
• IUPAC Name: [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: CC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(F)cc5)c5cccc(Cl)c5n4)cc3)C(=O)C21
• InChI: InChI=1S/C34H24ClFN2O5/c1-17-13-20-14-24(17)30-29(20)32(40)38(33(30)41)22-11-7-18(8-12-22)27-15-25(23-3-2-4-26(35)31(23)37-27)34(42)43-16-28(39)19-5-9-21(36)10-6-19/h2-13,15,20,24,29-30H,14,16H2,1H3
• InChIKey: YEYFLHQQDRVVKI-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.03
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (CID 4080534) is [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is CC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(F)cc5)c5cccc(Cl)c5n4)cc3)C(=O)C21.

What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is YEYFLHQQDRVVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClFN2O5/c1-17-13-20-14-24(17)30-29(20)32(40)38(33(30)41)22-11-7-18(8-12-22)27-15-25(23-3-2-4-26(35)31(23)37-27)34(42)43-16-28(39)19-5-9-21(36)10-6-19/h2-13,15,20,24,29-30H,14,16H2,1H3.

What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

[2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 595.03 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4080534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).