4-bromo-N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide

C27H21BrN2O3 — CID 3120280

About 4-bromo-N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide

4-bromo-N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (PubChem CID 3120280) has the molecular formula C27H21BrN2O3 and a molecular weight of 501.38 g/mol. Its IUPAC name is 4-bromo-N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
• PubChem CID: 3120280
• Molecular Formula: C27H21BrN2O3
• Molecular Weight: 501.38 g/mol
• Exact Mass: 500.07
• IUPAC Name: 4-bromo-N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
• SMILES: O=C(NN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O)c1ccc(Br)cc1
• InChI: InChI=1S/C27H21BrN2O3/c28-20-13-11-19(12-14-20)25(31)29-30-26(32)23-21(17-7-3-1-4-8-17)15-16-22(24(23)27(30)33)18-9-5-2-6-10-18/h1-16,21-24H,(H,29,31)
• InChIKey: HJWKHFZDGPPENU-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?

The IUPAC name of 4-bromo-N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (CID 3120280) is 4-bromo-N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.

What is the SMILES notation for 4-bromo-N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?

The canonical SMILES for 4-bromo-N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is O=C(NN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?

The InChIKey is HJWKHFZDGPPENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN2O3/c28-20-13-11-19(12-14-20)25(31)29-30-26(32)23-21(17-7-3-1-4-8-17)15-16-22(24(23)27(30)33)18-9-5-2-6-10-18/h1-16,21-24H,(H,29,31).

What are the key properties of 4-bromo-N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?

4-bromo-N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide has a molecular weight of 501.38 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is sourced from PubChem (CID 3120280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).