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

C26H22BrCl2N3O5 — CID 126411968

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

2-[3-bromo-2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126411968) has the molecular formula C26H22BrCl2N3O5 and a molecular weight of 607.29 g/mol. Its IUPAC name is 2-[3-bromo-2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-bromo-2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126411968
• Molecular Formula: C26H22BrCl2N3O5
• Molecular Weight: 607.29 g/mol
• Exact Mass: 605.01
• IUPAC Name: 2-[3-bromo-2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: CCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(Br)c(Cl)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C26H22BrCl2N3O5/c1-2-36-18-10-15(11-30-32-25(34)20-13-3-4-14(9-13)21(20)26(32)35)22(27)23(29)24(18)37-12-19(33)31-17-7-5-16(28)6-8-17/h3-8,10-11,13-14,20-21H,2,9,12H2,1H3,(H,31,33)/t13-,14-,20-,21+/m0/s1
• InChIKey: MTFBBTDBKASUPC-MFRYECHYSA-N
• XLogP: 5.31
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.29
LogP ≤ 5	5.31
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-[3-bromo-2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[3-bromo-2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide (CID 126411968) is 2-[3-bromo-2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[3-bromo-2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide is CCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(Br)c(Cl)c1OCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is MTFBBTDBKASUPC-MFRYECHYSA-N. The full InChI is InChI=1S/C26H22BrCl2N3O5/c1-2-36-18-10-15(11-30-32-25(34)20-13-3-4-14(9-13)21(20)26(32)35)22(27)23(29)24(18)37-12-19(33)31-17-7-5-16(28)6-8-17/h3-8,10-11,13-14,20-21H,2,9,12H2,1H3,(H,31,33)/t13-,14-,20-,21+/m0/s1.

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

2-[3-bromo-2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 607.29 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126411968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).