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

C25H21BrClN3O5 — CID 126411699

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

2-[4-bromo-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126411699) has the molecular formula C25H21BrClN3O5 and a molecular weight of 558.82 g/mol. Its IUPAC name is 2-[4-bromo-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126411699
• Molecular Formula: C25H21BrClN3O5
• Molecular Weight: 558.82 g/mol
• Exact Mass: 557.04
• IUPAC Name: 2-[4-bromo-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: COc1cc(Br)cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C25H21BrClN3O5/c1-34-19-10-16(26)9-15(23(19)35-12-20(31)29-18-6-4-17(27)5-7-18)11-28-30-24(32)21-13-2-3-14(8-13)22(21)25(30)33/h2-7,9-11,13-14,21-22H,8,12H2,1H3,(H,29,31)/t13-,14-,21-,22+/m0/s1
• InChIKey: SZTVQUJANVWPBQ-GKHNXXNSSA-N
• XLogP: 4.27
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.82
LogP ≤ 5	4.27
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-[4-bromo-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide (CID 126411699) is 2-[4-bromo-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide is COc1cc(Br)cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1OCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is SZTVQUJANVWPBQ-GKHNXXNSSA-N. The full InChI is InChI=1S/C25H21BrClN3O5/c1-34-19-10-16(26)9-15(23(19)35-12-20(31)29-18-6-4-17(27)5-7-18)11-28-30-24(32)21-13-2-3-14(8-13)22(21)25(30)33/h2-7,9-11,13-14,21-22H,8,12H2,1H3,(H,29,31)/t13-,14-,21-,22+/m0/s1.

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

2-[4-bromo-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 558.82 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126411699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).