2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide

C26H23Br2N3O5 — CID 126414502

About 2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126414502) has the molecular formula C26H23Br2N3O5 and a molecular weight of 617.29 g/mol. Its IUPAC name is 2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126414502
• Molecular Formula: C26H23Br2N3O5
• Molecular Weight: 617.29 g/mol
• Exact Mass: 615.00
• IUPAC Name: 2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: COc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(Br)c(Br)c1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C26H23Br2N3O5/c1-13-5-3-4-6-17(13)30-19(32)12-36-24-18(35-2)10-16(22(27)23(24)28)11-29-31-25(33)20-14-7-8-15(9-14)21(20)26(31)34/h3-8,10-11,14-15,20-21H,9,12H2,1-2H3,(H,30,32)/t14-,15-,20-,21+/m0/s1
• InChIKey: ZQZVQLFDZJJFQA-LATRNWQMSA-N
• XLogP: 4.69
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.29
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 126414502) is 2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide is COc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(Br)c(Br)c1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is ZQZVQLFDZJJFQA-LATRNWQMSA-N. The full InChI is InChI=1S/C26H23Br2N3O5/c1-13-5-3-4-6-17(13)30-19(32)12-36-24-18(35-2)10-16(22(27)23(24)28)11-29-31-25(33)20-14-7-8-15(9-14)21(20)26(31)34/h3-8,10-11,14-15,20-21H,9,12H2,1-2H3,(H,30,32)/t14-,15-,20-,21+/m0/s1.

What are the key properties of 2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 617.29 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126414502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).