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

C27H22Br3NO7 — CID 19645530

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

[4-[2-[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate (PubChem CID 19645530) has the molecular formula C27H22Br3NO7 and a molecular weight of 712.19 g/mol. Its IUPAC name is [4-[2-[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-[2-[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
• PubChem CID: 19645530
• Molecular Formula: C27H22Br3NO7
• Molecular Weight: 712.19 g/mol
• Exact Mass: 708.89
• IUPAC Name: [4-[2-[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
• SMILES: O=C(CCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)OCC(=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C27H22Br3NO7/c28-15-5-1-14(2-6-15)27(36)38-16-7-3-13(4-8-16)19(32)12-37-20(33)9-10-31-25(34)21-17-11-18(22(21)26(31)35)24(30)23(17)29/h1-8,17-18,21-24H,9-12H2
• InChIKey: BKJLDUUHGHZBAM-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.19
LogP ≤ 5	4.56
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-[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate?

The IUPAC name of [4-[2-[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate (CID 19645530) is [4-[2-[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate.

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

The canonical SMILES for [4-[2-[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate is O=C(CCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)OCC(=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1.

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

The InChIKey is BKJLDUUHGHZBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br3NO7/c28-15-5-1-14(2-6-15)27(36)38-16-7-3-13(4-8-16)19(32)12-37-20(33)9-10-31-25(34)21-17-11-18(22(21)26(31)35)24(30)23(17)29/h1-8,17-18,21-24H,9-12H2.

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

[4-[2-[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate has a molecular weight of 712.19 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 19645530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).