[2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C25H21Br2NO5 — CID 6566922

About [2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

[2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 6566922) has the molecular formula C25H21Br2NO5 and a molecular weight of 575.25 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
• PubChem CID: 6566922
• Molecular Formula: C25H21Br2NO5
• Molecular Weight: 575.25 g/mol
• Exact Mass: 572.98
• IUPAC Name: [2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
• SMILES: Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C25H21Br2NO5/c1-12-6-8-13(9-7-12)18(29)11-33-25(32)14-4-2-3-5-17(14)28-23(30)19-15-10-16(20(19)24(28)31)22(27)21(15)26/h2-9,15-16,19-22H,10-11H2,1H3/t15-,16+,19-,20-,21-,22+/m0/s1
• InChIKey: JUYPWMMOAJWJNI-NAACNDRUSA-N
• XLogP: 4.32
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.25
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 6566922) is [2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1.

What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The InChIKey is JUYPWMMOAJWJNI-NAACNDRUSA-N. The full InChI is InChI=1S/C25H21Br2NO5/c1-12-6-8-13(9-7-12)18(29)11-33-25(32)14-4-2-3-5-17(14)28-23(30)19-15-10-16(20(19)24(28)31)22(27)21(15)26/h2-9,15-16,19-22H,10-11H2,1H3/t15-,16+,19-,20-,21-,22+/m0/s1.

What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

[2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 575.25 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 6566922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).