[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate

C36H29Cl2FN2O5 — CID 4171349

About [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate

[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 4171349) has the molecular formula C36H29Cl2FN2O5 and a molecular weight of 659.54 g/mol. Its IUPAC name is [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 4171349
• Molecular Formula: C36H29Cl2FN2O5
• Molecular Weight: 659.54 g/mol
• Exact Mass: 658.14
• IUPAC Name: [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1c(Cl)ccc2c(C(=O)OC(CCCl)C(=O)c3ccc(F)cc3)cc(-c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)nc12
• InChI: InChI=1S/C36H29Cl2FN2O5/c1-18-27(38)13-12-25-26(36(45)46-29(14-15-37)33(42)20-4-8-23(39)9-5-20)17-28(40-32(18)25)19-6-10-24(11-7-19)41-34(43)30-21-2-3-22(16-21)31(30)35(41)44/h4-13,17,21-22,29-31H,2-3,14-16H2,1H3
• InChIKey: YKNFXJKMMSBLMM-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.54
LogP ≤ 5	7.58
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] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 4171349) is [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1c(Cl)ccc2c(C(=O)OC(CCCl)C(=O)c3ccc(F)cc3)cc(-c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)nc12.

What is the InChIKey of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is YKNFXJKMMSBLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29Cl2FN2O5/c1-18-27(38)13-12-25-26(36(45)46-29(14-15-37)33(42)20-4-8-23(39)9-5-20)17-28(40-32(18)25)19-6-10-24(11-7-19)41-34(43)30-21-2-3-22(16-21)31(30)35(41)44/h4-13,17,21-22,29-31H,2-3,14-16H2,1H3.

What are the key properties of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 659.54 g/mol, XLogP of 7.58, 8 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] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 4171349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).