[4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate

C33H26Br3NO7 — CID 19645510

About [4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate

[4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate (PubChem CID 19645510) has the molecular formula C33H26Br3NO7 and a molecular weight of 788.28 g/mol. Its IUPAC name is [4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate
• PubChem CID: 19645510
• Molecular Formula: C33H26Br3NO7
• Molecular Weight: 788.28 g/mol
• Exact Mass: 784.93
• IUPAC Name: [4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate
• SMILES: O=C(COC(=O)C(Cc1ccccc1)N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C33H26Br3NO7/c34-20-10-6-19(7-11-20)32(41)44-21-12-8-18(9-13-21)25(38)16-43-33(42)24(14-17-4-2-1-3-5-17)37-30(39)26-22-15-23(27(26)31(37)40)29(36)28(22)35/h1-13,22-24,26-29H,14-16H2
• InChIKey: XOMBRKIWYONBGR-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.28
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate?

The IUPAC name of [4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate (CID 19645510) is [4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate.

What is the SMILES notation for [4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate?

The canonical SMILES for [4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate is O=C(COC(=O)C(Cc1ccccc1)N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1.

What is the InChIKey of [4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate?

The InChIKey is XOMBRKIWYONBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Br3NO7/c34-20-10-6-19(7-11-20)32(41)44-21-12-8-18(9-13-21)25(38)16-43-33(42)24(14-17-4-2-1-3-5-17)37-30(39)26-22-15-23(27(26)31(37)40)29(36)28(22)35/h1-13,22-24,26-29H,14-16H2.

What are the key properties of [4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate?

[4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate has a molecular weight of 788.28 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 19645510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).