[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate

C42H33Br2ClN2O6 — CID 5123800

About [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate

[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 5123800) has the molecular formula C42H33Br2ClN2O6 and a molecular weight of 856.99 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 5123800
• Molecular Formula: C42H33Br2ClN2O6
• Molecular Weight: 856.99 g/mol
• Exact Mass: 854.04
• IUPAC Name: [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-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(C)C(=O)c3ccc(OCc4ccccc4)cc3)cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc12
• InChI: InChI=1S/C42H33Br2ClN2O6/c1-21-32(45)17-16-28-29(42(51)53-22(2)39(48)25-10-14-27(15-11-25)52-20-23-6-4-3-5-7-23)19-33(46-38(21)28)24-8-12-26(13-9-24)47-40(49)34-30-18-31(35(34)41(47)50)37(44)36(30)43/h3-17,19,22,30-31,34-37H,18,20H2,1-2H3
• InChIKey: CLXANVQQQATDQO-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.99
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 5123800) is [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-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(C)C(=O)c3ccc(OCc4ccccc4)cc3)cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc12.

What is the InChIKey of [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is CLXANVQQQATDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33Br2ClN2O6/c1-21-32(45)17-16-28-29(42(51)53-22(2)39(48)25-10-14-27(15-11-25)52-20-23-6-4-3-5-7-23)19-33(46-38(21)28)24-8-12-26(13-9-24)47-40(49)34-30-18-31(35(34)41(47)50)37(44)36(30)43/h3-17,19,22,30-31,34-37H,18,20H2,1-2H3.

What are the key properties of [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 856.99 g/mol, XLogP of 9.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 5123800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).