7-[[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl]-17-methyl-12,12-bis(trifluoromethyl)-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone

C42H20F12N4O9 — CID 170015775

About 7-[[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl]-17-methyl-12,12-bis(trifluoromethyl)-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone

7-[[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl]-17-methyl-12,12-bis(trifluoromethyl)-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone (PubChem CID 170015775) has the molecular formula C42H20F12N4O9 and a molecular weight of 952.62 g/mol. Its IUPAC name is 7-[[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl]-17-methyl-12,12-bis(trifluoromethyl)-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone.

Molecular Properties

• Compound Name: 7-[[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl]-17-methyl-12,12-bis(trifluoromethyl)-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
• PubChem CID: 170015775
• Molecular Formula: C42H20F12N4O9
• Molecular Weight: 952.62 g/mol
• Exact Mass: 952.10
• IUPAC Name: 7-[[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl]-17-methyl-12,12-bis(trifluoromethyl)-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
• SMILES: CCN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(CN3C(=O)c5cc6c(cc5C3=O)C(C(F)(F)F)(C(F)(F)F)c3cc5c(cc3O6)C(=O)N(C)C5=O)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O
• InChI: InChI=1S/C42H20F12N4O9/c1-3-56-31(61)17-6-4-15(8-19(17)33(56)63)37(39(43,44)45,40(46,47)48)16-5-7-18-20(9-16)34(64)57(32(18)62)14-58-35(65)22-11-26-28(13-24(22)36(58)66)67-27-12-23-21(29(59)55(2)30(23)60)10-25(27)38(26,41(49,50)51)42(52,53)54/h4-13H,3,14H2,1-2H3
• InChIKey: CEPWFISJRZMMBO-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 158.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.62
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl]-17-methyl-12,12-bis(trifluoromethyl)-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?

The IUPAC name of 7-[[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl]-17-methyl-12,12-bis(trifluoromethyl)-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone (CID 170015775) is 7-[[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl]-17-methyl-12,12-bis(trifluoromethyl)-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone.

What is the SMILES notation for 7-[[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl]-17-methyl-12,12-bis(trifluoromethyl)-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?

The canonical SMILES for 7-[[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl]-17-methyl-12,12-bis(trifluoromethyl)-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone is CCN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(CN3C(=O)c5cc6c(cc5C3=O)C(C(F)(F)F)(C(F)(F)F)c3cc5c(cc3O6)C(=O)N(C)C5=O)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O.

What is the InChIKey of 7-[[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl]-17-methyl-12,12-bis(trifluoromethyl)-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?

The InChIKey is CEPWFISJRZMMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H20F12N4O9/c1-3-56-31(61)17-6-4-15(8-19(17)33(56)63)37(39(43,44)45,40(46,47)48)16-5-7-18-20(9-16)34(64)57(32(18)62)14-58-35(65)22-11-26-28(13-24(22)36(58)66)67-27-12-23-21(29(59)55(2)30(23)60)10-25(27)38(26,41(49,50)51)42(52,53)54/h4-13H,3,14H2,1-2H3.

What are the key properties of 7-[[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl]-17-methyl-12,12-bis(trifluoromethyl)-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?

7-[[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl]-17-methyl-12,12-bis(trifluoromethyl)-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone has a molecular weight of 952.62 g/mol, XLogP of 7.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl]-17-methyl-12,12-bis(trifluoromethyl)-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone is sourced from PubChem (CID 170015775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).