3-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide

C22H20Br2N2O3 — CID 98339372

About 3-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide

3-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide (PubChem CID 98339372) has the molecular formula C22H20Br2N2O3 and a molecular weight of 520.22 g/mol. Its IUPAC name is 3-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide
• PubChem CID: 98339372
• Molecular Formula: C22H20Br2N2O3
• Molecular Weight: 520.22 g/mol
• Exact Mass: 517.98
• IUPAC Name: 3-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide
• SMILES: Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)c1
• InChI: InChI=1S/C22H20Br2N2O3/c1-12-5-2-3-8-19(12)25-20(27)13-6-4-7-14(9-13)26-21(28)15-10-17(23)18(24)11-16(15)22(26)29/h2-9,15-18H,10-11H2,1H3,(H,25,27)/t15-,16-,17+,18+/m1/s1
• InChIKey: QQZKAMVUGRUVPM-BDXSIMOUSA-N
• XLogP: 4.67
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.22
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 3-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide?

The IUPAC name of 3-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide (CID 98339372) is 3-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide.

What is the SMILES notation for 3-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide?

The canonical SMILES for 3-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide is Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)c1.

What is the InChIKey of 3-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide?

The InChIKey is QQZKAMVUGRUVPM-BDXSIMOUSA-N. The full InChI is InChI=1S/C22H20Br2N2O3/c1-12-5-2-3-8-19(12)25-20(27)13-6-4-7-14(9-13)26-21(28)15-10-17(23)18(24)11-16(15)22(26)29/h2-9,15-18H,10-11H2,1H3,(H,25,27)/t15-,16-,17+,18+/m1/s1.

What are the key properties of 3-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide?

3-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide has a molecular weight of 520.22 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide is sourced from PubChem (CID 98339372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).