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

C30H23Br2NO5 — CID 99694686

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

[2-oxo-2-(4-phenylphenyl)ethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 99694686) has the molecular formula C30H23Br2NO5 and a molecular weight of 637.32 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenylphenyl)ethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
• PubChem CID: 99694686
• Molecular Formula: C30H23Br2NO5
• Molecular Weight: 637.32 g/mol
• Exact Mass: 634.99
• IUPAC Name: [2-oxo-2-(4-phenylphenyl)ethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
• SMILES: O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C30H23Br2NO5/c31-26-20-14-21(27(26)32)25-24(20)28(35)33(29(25)36)22-9-5-4-8-19(22)30(37)38-15-23(34)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,20-21,24-27H,14-15H2/t20-,21-,24-,25-,26+,27+/m1/s1
• InChIKey: PETLOKXHNUUKMQ-LGJOHJSGSA-N
• XLogP: 5.68
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.32
LogP ≤ 5	5.68
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-oxo-2-(4-phenylphenyl)ethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 99694686) is [2-oxo-2-(4-phenylphenyl)ethyl] 2-[(1R,2S,6S,7R,8S,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-oxo-2-(4-phenylphenyl)ethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)c1ccc(-c2ccccc2)cc1.

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

The InChIKey is PETLOKXHNUUKMQ-LGJOHJSGSA-N. The full InChI is InChI=1S/C30H23Br2NO5/c31-26-20-14-21(27(26)32)25-24(20)28(35)33(29(25)36)22-9-5-4-8-19(22)30(37)38-15-23(34)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,20-21,24-27H,14-15H2/t20-,21-,24-,25-,26+,27+/m1/s1.

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

[2-oxo-2-(4-phenylphenyl)ethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 637.32 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(4-phenylphenyl)ethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 99694686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).