2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-N-(4-fluorophenyl)-2-oxoacetamide;2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetate

C100H106F10N20O20 — CID 157291416

About 2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-N-(4-fluorophenyl)-2-oxoacetamide;2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetate

2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-N-(4-fluorophenyl)-2-oxoacetamide;2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetate (PubChem CID 157291416) has the molecular formula C100H106F10N20O20 and a molecular weight of 2098.05 g/mol. Its IUPAC name is 2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-N-(4-fluorophenyl)-2-oxoacetamide;2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: 2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-N-(4-fluorophenyl)-2-oxoacetamide;2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetate
• PubChem CID: 157291416
• Molecular Formula: C100H106F10N20O20
• Molecular Weight: 2098.05 g/mol
• Exact Mass: 2096.77
• IUPAC Name: 2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-N-(4-fluorophenyl)-2-oxoacetamide;2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetate
• SMILES: C=C1COc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NCC(C)(C)CN(C(=O)C(=O)Nc2ccc(F)cc2)C1.CC1(C)CNC(=O)c2ccc(cc2)Nc2cc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCN(C(=O)C(=O)O)C1.COC(=O)C(=O)N1CCCOc2ccc(cc2)CNc2cc(nc(OCC(F)(F)F)n2)N(C(=O)C(=O)OC)c2ccc(cn2)C(=O)NCC(C)(C)C1
• InChI: InChI=1S/C37H37F4N7O5.C33H36F3N7O9.C30H33F3N6O6/c1-23-18-48(33(51)32(50)44-28-12-10-27(38)11-13-28)21-36(2,3)20-43-31(49)26-8-4-24(5-9-26)16-30-45-34(47-35(46-30)53-22-37(39,40)41)42-17-25-6-14-29(15-7-25)52-19-23;1-32(2)17-39-26(44)21-8-11-24(38-16-21)43(28(46)30(48)50-4)25-14-23(40-31(41-25)52-19-33(34,35)36)37-15-20-6-9-22(10-7-20)51-13-5-12-42(18-32)27(45)29(47)49-3;1-29(2)16-35-25(40)20-6-8-21(9-7-20)36-24-14-23(37-28(38-24)45-18-30(31,32)33)34-15-19-4-10-22(11-5-19)44-13-3-12-39(17-29)26(41)27(42)43/h4-15H,1,16-22H2,2-3H3,(H,43,49)(H,44,50)(H,42,45,46,47);6-11,14,16H,5,12-13,15,17-19H2,1-4H3,(H,39,44)(H,37,40,41);4-11,14H,3,12-13,15-18H2,1-2H3,(H,35,40)(H,42,43)(H2,34,36,37,38)
• InChIKey: BAVSDDAEOCEJOP-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 494.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 7
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2098.05
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-N-(4-fluorophenyl)-2-oxoacetamide;2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetate?

The IUPAC name of 2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-N-(4-fluorophenyl)-2-oxoacetamide;2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetate (CID 157291416) is 2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-N-(4-fluorophenyl)-2-oxoacetamide;2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetate.

What is the SMILES notation for 2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-N-(4-fluorophenyl)-2-oxoacetamide;2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetate?

The canonical SMILES for 2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-N-(4-fluorophenyl)-2-oxoacetamide;2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetate is C=C1COc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NCC(C)(C)CN(C(=O)C(=O)Nc2ccc(F)cc2)C1.CC1(C)CNC(=O)c2ccc(cc2)Nc2cc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCN(C(=O)C(=O)O)C1.COC(=O)C(=O)N1CCCOc2ccc(cc2)CNc2cc(nc(OCC(F)(F)F)n2)N(C(=O)C(=O)OC)c2ccc(cn2)C(=O)NCC(C)(C)C1.

What is the InChIKey of 2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-N-(4-fluorophenyl)-2-oxoacetamide;2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetate?

The InChIKey is BAVSDDAEOCEJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F4N7O5.C33H36F3N7O9.C30H33F3N6O6/c1-23-18-48(33(51)32(50)44-28-12-10-27(38)11-13-28)21-36(2,3)20-43-31(49)26-8-4-24(5-9-26)16-30-45-34(47-35(46-30)53-22-37(39,40)41)42-17-25-6-14-29(15-7-25)52-19-23;1-32(2)17-39-26(44)21-8-11-24(38-16-21)43(28(46)30(48)50-4)25-14-23(40-31(41-25)52-19-33(34,35)36)37-15-20-6-9-22(10-7-20)51-13-5-12-42(18-32)27(45)29(47)49-3;1-29(2)16-35-25(40)20-6-8-21(9-7-20)36-24-14-23(37-28(38-24)45-18-30(31,32)33)34-15-19-4-10-22(11-5-19)44-13-3-12-39(17-29)26(41)27(42)43/h4-15H,1,16-22H2,2-3H3,(H,43,49)(H,44,50)(H,42,45,46,47);6-11,14,16H,5,12-13,15,17-19H2,1-4H3,(H,39,44)(H,37,40,41);4-11,14H,3,12-13,15-18H2,1-2H3,(H,35,40)(H,42,43)(H2,34,36,37,38).

What are the key properties of 2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-N-(4-fluorophenyl)-2-oxoacetamide;2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetate?

2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-N-(4-fluorophenyl)-2-oxoacetamide;2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetate has a molecular weight of 2098.05 g/mol, XLogP of 12.35, 7 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-N-(4-fluorophenyl)-2-oxoacetamide;2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetate is sourced from PubChem (CID 157291416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).