4-[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]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C63H48F6N4O14S — CID 161135441

About 4-[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]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[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]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 161135441) has the molecular formula C63H48F6N4O14S and a molecular weight of 1231.15 g/mol. Its IUPAC name is 4-[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]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: 4-[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]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 161135441
• Molecular Formula: C63H48F6N4O14S
• Molecular Weight: 1231.15 g/mol
• Exact Mass: 1230.28
• IUPAC Name: 4-[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]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1C2C3C=CC(C3)C2C(=O)N1c1cc(C(c2ccc(O)c(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.O=C1C2C3C=CC(C3)C2C(=O)N1c1cc(S(=O)(=O)c2ccc(O)c(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)ccc1O
• InChI: InChI=1S/C33H24F6N2O6.C30H24N2O8S/c34-32(35,36)31(33(37,38)39,17-5-7-21(42)19(11-17)40-27(44)23-13-1-2-14(9-13)24(23)28(40)45)18-6-8-22(43)20(12-18)41-29(46)25-15-3-4-16(10-15)26(25)30(41)47;33-21-7-5-17(11-19(21)31-27(35)23-13-1-2-14(9-13)24(23)28(31)36)41(39,40)18-6-8-22(34)20(12-18)32-29(37)25-15-3-4-16(10-15)26(25)30(32)38/h1-8,11-16,23-26,42-43H,9-10H2;1-8,11-16,23-26,33-34H,9-10H2
• InChIKey: UMSRAMNOIOVGCV-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 264.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.15
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[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]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of 4-[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]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 161135441) is 4-[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]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for 4-[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]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for 4-[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]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1cc(C(c2ccc(O)c(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.O=C1C2C3C=CC(C3)C2C(=O)N1c1cc(S(=O)(=O)c2ccc(O)c(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)ccc1O.

What is the InChIKey of 4-[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]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is UMSRAMNOIOVGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F6N2O6.C30H24N2O8S/c34-32(35,36)31(33(37,38)39,17-5-7-21(42)19(11-17)40-27(44)23-13-1-2-14(9-13)24(23)28(40)45)18-6-8-22(43)20(12-18)41-29(46)25-15-3-4-16(10-15)26(25)30(41)47;33-21-7-5-17(11-19(21)31-27(35)23-13-1-2-14(9-13)24(23)28(31)36)41(39,40)18-6-8-22(34)20(12-18)32-29(37)25-15-3-4-16(10-15)26(25)30(32)38/h1-8,11-16,23-26,42-43H,9-10H2;1-8,11-16,23-26,33-34H,9-10H2.

What are the key properties of 4-[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]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

4-[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]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 1231.15 g/mol, XLogP of 7.69, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 161135441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).