18-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,18,27-heptazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene-14,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-14,21-dione

C86H99F9N20O9 — CID 158420387

About 18-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,18,27-heptazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene-14,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-14,21-dione

18-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,18,27-heptazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene-14,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-14,21-dione (PubChem CID 158420387) has the molecular formula C86H99F9N20O9 and a molecular weight of 1727.85 g/mol. Its IUPAC name is 18-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,18,27-heptazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene-14,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-14,21-dione.

Molecular Properties

• Compound Name: 18-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,18,27-heptazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene-14,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-14,21-dione
• PubChem CID: 158420387
• Molecular Formula: C86H99F9N20O9
• Molecular Weight: 1727.85 g/mol
• Exact Mass: 1726.78
• IUPAC Name: 18-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,18,27-heptazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene-14,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-14,21-dione
• SMILES: CCN(CC)CCN1CCNC(=O)c2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C1=O.O=C1CCCCCCCCCCCCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc1cc2.O=C1CCCCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc1cc2
• InChI: InChI=1S/C33H41F3N6O3.C28H33F3N8O3.C25H25F3N6O3/c34-33(35,36)23-45-32-41-30-38-22-24-13-15-25(16-14-24)28(43)12-10-8-6-4-2-1-3-5-7-9-11-21-37-29(44)26-17-19-27(20-18-26)39-31(40-30)42-32;1-3-38(4-2)15-16-39-14-13-32-23(40)20-7-5-19(6-8-20)17-33-25-35-26(37-27(36-25)42-18-28(29,30)31)34-22-11-9-21(10-12-22)24(39)41;26-25(27,28)15-37-24-33-22-30-14-16-5-7-17(8-6-16)20(35)4-2-1-3-13-29-21(36)18-9-11-19(12-10-18)31-23(32-22)34-24/h13-20H,1-12,21-23H2,(H,37,44)(H2,38,39,40,41,42);5-12H,3-4,13-18H2,1-2H3,(H,32,40)(H2,33,34,35,36,37);5-12H,1-4,13-15H2,(H,29,36)(H2,30,31,32,33,34)
• InChIKey: HAKNPNQCWZQGMQ-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 360.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1727.85
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 18-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,18,27-heptazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene-14,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-14,21-dione?

The IUPAC name of 18-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,18,27-heptazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene-14,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-14,21-dione (CID 158420387) is 18-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,18,27-heptazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene-14,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-14,21-dione.

What is the SMILES notation for 18-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,18,27-heptazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene-14,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-14,21-dione?

The canonical SMILES for 18-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,18,27-heptazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene-14,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-14,21-dione is CCN(CC)CCN1CCNC(=O)c2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C1=O.O=C1CCCCCCCCCCCCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc1cc2.O=C1CCCCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc1cc2.

What is the InChIKey of 18-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,18,27-heptazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene-14,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-14,21-dione?

The InChIKey is HAKNPNQCWZQGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N6O3.C28H33F3N8O3.C25H25F3N6O3/c34-33(35,36)23-45-32-41-30-38-22-24-13-15-25(16-14-24)28(43)12-10-8-6-4-2-1-3-5-7-9-11-21-37-29(44)26-17-19-27(20-18-26)39-31(40-30)42-32;1-3-38(4-2)15-16-39-14-13-32-23(40)20-7-5-19(6-8-20)17-33-25-35-26(37-27(36-25)42-18-28(29,30)31)34-22-11-9-21(10-12-22)24(39)41;26-25(27,28)15-37-24-33-22-30-14-16-5-7-17(8-6-16)20(35)4-2-1-3-13-29-21(36)18-9-11-19(12-10-18)31-23(32-22)34-24/h13-20H,1-12,21-23H2,(H,37,44)(H2,38,39,40,41,42);5-12H,3-4,13-18H2,1-2H3,(H,32,40)(H2,33,34,35,36,37);5-12H,1-4,13-15H2,(H,29,36)(H2,30,31,32,33,34).

What are the key properties of 18-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,18,27-heptazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene-14,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-14,21-dione?

18-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,18,27-heptazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene-14,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-14,21-dione has a molecular weight of 1727.85 g/mol, XLogP of 16.13, 11 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,18,27-heptazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene-14,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-14,21-dione is sourced from PubChem (CID 158420387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).