3-N-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-2-N-(2-hydroxy-5-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

C40H33F6N3O7 — CID 59283801

About 3-N-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-2-N-(2-hydroxy-5-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

3-N-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-2-N-(2-hydroxy-5-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (PubChem CID 59283801) has the molecular formula C40H33F6N3O7 and a molecular weight of 781.71 g/mol. Its IUPAC name is 3-N-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-2-N-(2-hydroxy-5-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-2-N-(2-hydroxy-5-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
• PubChem CID: 59283801
• Molecular Formula: C40H33F6N3O7
• Molecular Weight: 781.71 g/mol
• Exact Mass: 781.22
• IUPAC Name: 3-N-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-2-N-(2-hydroxy-5-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
• SMILES: Cc1ccc(O)c(NC(=O)C2C3C=CC(C3)C2C(=O)Nc2cc(C(c3ccc(O)c(N4C(=O)C5C6C=CC(C6)C5C4=O)c3)(C(F)(F)F)C(F)(F)F)ccc2O)c1
• InChI: InChI=1S/C40H33F6N3O7/c1-17-2-9-27(50)24(12-17)47-34(53)30-18-3-4-19(13-18)31(30)35(54)48-25-15-22(7-10-28(25)51)38(39(41,42)43,40(44,45)46)23-8-11-29(52)26(16-23)49-36(55)32-20-5-6-21(14-20)33(32)37(49)56/h2-12,15-16,18-21,30-33,50-52H,13-14H2,1H3,(H,47,53)(H,48,54)
• InChIKey: NMDOFISFYGCVNB-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 156.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.71
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', '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 3-N-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-2-N-(2-hydroxy-5-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?

The IUPAC name of 3-N-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-2-N-(2-hydroxy-5-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (CID 59283801) is 3-N-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-2-N-(2-hydroxy-5-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.

What is the SMILES notation for 3-N-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-2-N-(2-hydroxy-5-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?

The canonical SMILES for 3-N-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-2-N-(2-hydroxy-5-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is Cc1ccc(O)c(NC(=O)C2C3C=CC(C3)C2C(=O)Nc2cc(C(c3ccc(O)c(N4C(=O)C5C6C=CC(C6)C5C4=O)c3)(C(F)(F)F)C(F)(F)F)ccc2O)c1.

What is the InChIKey of 3-N-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-2-N-(2-hydroxy-5-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?

The InChIKey is NMDOFISFYGCVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F6N3O7/c1-17-2-9-27(50)24(12-17)47-34(53)30-18-3-4-19(13-18)31(30)35(54)48-25-15-22(7-10-28(25)51)38(39(41,42)43,40(44,45)46)23-8-11-29(52)26(16-23)49-36(55)32-20-5-6-21(14-20)33(32)37(49)56/h2-12,15-16,18-21,30-33,50-52H,13-14H2,1H3,(H,47,53)(H,48,54).

What are the key properties of 3-N-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-2-N-(2-hydroxy-5-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?

3-N-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-2-N-(2-hydroxy-5-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide has a molecular weight of 781.71 g/mol, XLogP of 6.85, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-2-N-(2-hydroxy-5-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 59283801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).