[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate

C37H29Br3ClFN2O5 — CID 4993714

About [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate

[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate (PubChem CID 4993714) has the molecular formula C37H29Br3ClFN2O5 and a molecular weight of 875.81 g/mol. Its IUPAC name is [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate
• PubChem CID: 4993714
• Molecular Formula: C37H29Br3ClFN2O5
• Molecular Weight: 875.81 g/mol
• Exact Mass: 871.93
• IUPAC Name: [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate
• SMILES: CCc1cc(Br)cc2c(C(=O)OC(CCCl)C(=O)c3ccc(F)cc3)cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc12
• InChI: InChI=1S/C37H29Br3ClFN2O5/c1-2-17-13-20(38)14-23-24(37(48)49-28(11-12-41)34(45)19-3-7-21(42)8-4-19)16-27(43-33(17)23)18-5-9-22(10-6-18)44-35(46)29-25-15-26(30(29)36(44)47)32(40)31(25)39/h3-10,13-14,16,25-26,28-32H,2,11-12,15H2,1H3
• InChIKey: CDHQIANKMRIDMJ-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.81
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The IUPAC name of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate (CID 4993714) is [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate.

What is the SMILES notation for [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The canonical SMILES for [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate is CCc1cc(Br)cc2c(C(=O)OC(CCCl)C(=O)c3ccc(F)cc3)cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc12.

What is the InChIKey of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The InChIKey is CDHQIANKMRIDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29Br3ClFN2O5/c1-2-17-13-20(38)14-23-24(37(48)49-28(11-12-41)34(45)19-3-7-21(42)8-4-19)16-27(43-33(17)23)18-5-9-22(10-6-18)44-35(46)29-25-15-26(30(29)36(44)47)32(40)31(25)39/h3-10,13-14,16,25-26,28-32H,2,11-12,15H2,1H3.

What are the key properties of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate has a molecular weight of 875.81 g/mol, XLogP of 8.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate is sourced from PubChem (CID 4993714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).