4-[4-[5-[2-[2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C49H30F6N4O8 — CID 59937281

About 4-[4-[5-[2-[2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[4-[5-[2-[2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 59937281) has the molecular formula C49H30F6N4O8 and a molecular weight of 916.79 g/mol. Its IUPAC name is 4-[4-[5-[2-[2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: 4-[4-[5-[2-[2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 59937281
• Molecular Formula: C49H30F6N4O8
• Molecular Weight: 916.79 g/mol
• Exact Mass: 916.20
• IUPAC Name: 4-[4-[5-[2-[2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(N5C(=O)C6C7C=CC(C7)C6C5=O)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
• InChI: InChI=1S/C49H30F6N4O8/c50-48(51,52)47(49(53,54)55,25-5-15-31-33(19-25)41(62)56(39(31)60)27-7-11-29(12-8-27)58-43(64)35-21-1-2-22(17-21)36(35)44(58)65)26-6-16-32-34(20-26)42(63)57(40(32)61)28-9-13-30(14-10-28)59-45(66)37-23-3-4-24(18-23)38(37)46(59)67/h1-16,19-24,35-38H,17-18H2
• InChIKey: IMUIJSBTRCUQBO-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 149.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.79
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-[2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of 4-[4-[5-[2-[2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 59937281) is 4-[4-[5-[2-[2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for 4-[4-[5-[2-[2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for 4-[4-[5-[2-[2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(N5C(=O)C6C7C=CC(C7)C6C5=O)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1.

What is the InChIKey of 4-[4-[5-[2-[2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is IMUIJSBTRCUQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30F6N4O8/c50-48(51,52)47(49(53,54)55,25-5-15-31-33(19-25)41(62)56(39(31)60)27-7-11-29(12-8-27)58-43(64)35-21-1-2-22(17-21)36(35)44(58)65)26-6-16-32-34(20-26)42(63)57(40(32)61)28-9-13-30(14-10-28)59-45(66)37-23-3-4-24(18-23)38(37)46(59)67/h1-16,19-24,35-38H,17-18H2.

What are the key properties of 4-[4-[5-[2-[2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

4-[4-[5-[2-[2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 916.79 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[2-[2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 59937281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).