20,20-dimethyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-6,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one

C59H70F6N10O5 — CID 159808279

About 20,20-dimethyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-6,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one

20,20-dimethyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-6,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one (PubChem CID 159808279) has the molecular formula C59H70F6N10O5 and a molecular weight of 1113.26 g/mol. Its IUPAC name is 20,20-dimethyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-6,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one.

Molecular Properties

• Compound Name: 20,20-dimethyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-6,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one
• PubChem CID: 159808279
• Molecular Formula: C59H70F6N10O5
• Molecular Weight: 1113.26 g/mol
• Exact Mass: 1112.54
• IUPAC Name: 20,20-dimethyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-6,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one
• SMILES: C=C1NCC(C)(C)CNCCCOc2ccc(cc2)CNc2cc(OCC(F)(F)F)nc(n2)Cc2ccc1cc2.CC1(C)CNCCCOc2ccc(cc2)CNc2nc(cc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NC1
• InChI: InChI=1S/C30H36F3N5O2.C29H34F3N5O3/c1-21-24-9-5-22(6-10-24)15-27-37-26(16-28(38-27)40-20-30(31,32)33)35-17-23-7-11-25(12-8-23)39-14-4-13-34-18-29(2,3)19-36-21;1-28(2)17-33-12-3-13-39-24-10-6-21(7-11-24)16-34-27-36-23(15-25(37-27)40-19-29(30,31)32)14-20-4-8-22(9-5-20)26(38)35-18-28/h5-12,16,34,36H,1,4,13-15,17-20H2,2-3H3,(H,35,37,38);4-11,15,33H,3,12-14,16-19H2,1-2H3,(H,35,38)(H,34,36,37)
• InChIKey: NKRICHSWCGFUGV-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 177.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1113.26
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 20,20-dimethyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-6,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one?

The IUPAC name of 20,20-dimethyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-6,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one (CID 159808279) is 20,20-dimethyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-6,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one.

What is the SMILES notation for 20,20-dimethyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-6,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one?

The canonical SMILES for 20,20-dimethyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-6,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one is C=C1NCC(C)(C)CNCCCOc2ccc(cc2)CNc2cc(OCC(F)(F)F)nc(n2)Cc2ccc1cc2.CC1(C)CNCCCOc2ccc(cc2)CNc2nc(cc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NC1.

What is the InChIKey of 20,20-dimethyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-6,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one?

The InChIKey is NKRICHSWCGFUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O2.C29H34F3N5O3/c1-21-24-9-5-22(6-10-24)15-27-37-26(16-28(38-27)40-20-30(31,32)33)35-17-23-7-11-25(12-8-23)39-14-4-13-34-18-29(2,3)19-36-21;1-28(2)17-33-12-3-13-39-24-10-6-21(7-11-24)16-34-27-36-23(15-25(37-27)40-19-29(30,31)32)14-20-4-8-22(9-5-20)26(38)35-18-28/h5-12,16,34,36H,1,4,13-15,17-20H2,2-3H3,(H,35,37,38);4-11,15,33H,3,12-14,16-19H2,1-2H3,(H,35,38)(H,34,36,37).

What are the key properties of 20,20-dimethyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-6,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one?

20,20-dimethyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-6,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one has a molecular weight of 1113.26 g/mol, XLogP of 10.33, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20-dimethyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-6,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one is sourced from PubChem (CID 159808279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).