N,N-diethyl-2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;(16E)-4,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16Z)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(15E)-19-oxa-5,7,13,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),15,20,22-decaene;2,2,2-trifluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone

C120H126F3N21O7 — CID 159059321

About N,N-diethyl-2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;(16E)-4,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16Z)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(15E)-19-oxa-5,7,13,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),15,20,22-decaene;2,2,2-trifluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone

N,N-diethyl-2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;(16E)-4,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16Z)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(15E)-19-oxa-5,7,13,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),15,20,22-decaene;2,2,2-trifluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone (PubChem CID 159059321) has the molecular formula C120H126F3N21O7 and a molecular weight of 2031.46 g/mol. Its IUPAC name is N,N-diethyl-2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;(16E)-4,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16Z)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(15E)-19-oxa-5,7,13,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),15,20,22-decaene;2,2,2-trifluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone.

Molecular Properties

• Compound Name: N,N-diethyl-2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;(16E)-4,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16Z)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(15E)-19-oxa-5,7,13,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),15,20,22-decaene;2,2,2-trifluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone
• PubChem CID: 159059321
• Molecular Formula: C120H126F3N21O7
• Molecular Weight: 2031.46 g/mol
• Exact Mass: 2030.01
• IUPAC Name: N,N-diethyl-2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;(16E)-4,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16Z)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(15E)-19-oxa-5,7,13,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),15,20,22-decaene;2,2,2-trifluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone
• SMILES: C1=C/CNCc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1.C1=C\CNc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1.CCN(CC)CCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.Cc1cc2nc(n1)Nc1cccc(c1)CN(C)C/C=C\CCOc1cccc-2c1.O=C(N1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)C(F)(F)F
• InChI: InChI=1S/C29H37N5O2.C24H21F3N4O2.C24H26N4O.C22H22N4O.C21H20N4O/c1-4-34(5-2)17-19-36-28-13-12-25-20-24(28)22-33(3)16-7-6-8-18-35-26-11-9-10-23(21-26)27-14-15-30-29(31-25)32-27;25-24(26,27)22(32)31-12-2-1-3-13-33-20-9-5-7-18(15-20)21-10-11-28-23(30-21)29-19-8-4-6-17(14-19)16-31;1-18-14-23-20-9-7-11-22(16-20)29-13-5-3-4-12-28(2)17-19-8-6-10-21(15-19)26-24(25-18)27-23;1-2-11-23-16-17-6-4-8-19(14-17)25-22-24-12-10-21(26-22)18-7-5-9-20(15-18)27-13-3-1;1-2-11-22-17-7-5-8-18(15-17)24-21-23-12-10-20(25-21)16-6-4-9-19(14-16)26-13-3-1/h6-7,9-15,20-21H,4-5,8,16-19,22H2,1-3H3,(H,30,31,32);1-2,4-11,14-15H,3,12-13,16H2,(H,28,29,30);3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H,25,26,27);1-2,4-10,12,14-15,23H,3,11,13,16H2,(H,24,25,26);1-2,4-10,12,14-15,22H,3,11,13H2,(H,23,24,25)/b7-6-;2-1-;4-3-;2-1+;2-1-
• InChIKey: JYGKNNTWYFIKDC-RSVSOPBQSA-N
• XLogP: 24.41
• TPSA: 298.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 6
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2031.46
LogP ≤ 5	24.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;(16E)-4,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16Z)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(15E)-19-oxa-5,7,13,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),15,20,22-decaene;2,2,2-trifluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone?

The IUPAC name of N,N-diethyl-2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;(16E)-4,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16Z)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(15E)-19-oxa-5,7,13,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),15,20,22-decaene;2,2,2-trifluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone (CID 159059321) is N,N-diethyl-2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;(16E)-4,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16Z)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(15E)-19-oxa-5,7,13,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),15,20,22-decaene;2,2,2-trifluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone.

What is the SMILES notation for N,N-diethyl-2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;(16E)-4,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16Z)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(15E)-19-oxa-5,7,13,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),15,20,22-decaene;2,2,2-trifluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone?

The canonical SMILES for N,N-diethyl-2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;(16E)-4,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16Z)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(15E)-19-oxa-5,7,13,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),15,20,22-decaene;2,2,2-trifluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone is C1=C/CNCc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1.C1=C\CNc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1.CCN(CC)CCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.Cc1cc2nc(n1)Nc1cccc(c1)CN(C)C/C=C\CCOc1cccc-2c1.O=C(N1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)C(F)(F)F.

What is the InChIKey of N,N-diethyl-2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;(16E)-4,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16Z)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(15E)-19-oxa-5,7,13,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),15,20,22-decaene;2,2,2-trifluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone?

The InChIKey is JYGKNNTWYFIKDC-RSVSOPBQSA-N. The full InChI is InChI=1S/C29H37N5O2.C24H21F3N4O2.C24H26N4O.C22H22N4O.C21H20N4O/c1-4-34(5-2)17-19-36-28-13-12-25-20-24(28)22-33(3)16-7-6-8-18-35-26-11-9-10-23(21-26)27-14-15-30-29(31-25)32-27;25-24(26,27)22(32)31-12-2-1-3-13-33-20-9-5-7-18(15-20)21-10-11-28-23(30-21)29-19-8-4-6-17(14-19)16-31;1-18-14-23-20-9-7-11-22(16-20)29-13-5-3-4-12-28(2)17-19-8-6-10-21(15-19)26-24(25-18)27-23;1-2-11-23-16-17-6-4-8-19(14-17)25-22-24-12-10-21(26-22)18-7-5-9-20(15-18)27-13-3-1;1-2-11-22-17-7-5-8-18(15-17)24-21-23-12-10-20(25-21)16-6-4-9-19(14-16)26-13-3-1/h6-7,9-15,20-21H,4-5,8,16-19,22H2,1-3H3,(H,30,31,32);1-2,4-11,14-15H,3,12-13,16H2,(H,28,29,30);3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H,25,26,27);1-2,4-10,12,14-15,23H,3,11,13,16H2,(H,24,25,26);1-2,4-10,12,14-15,22H,3,11,13H2,(H,23,24,25)/b7-6-;2-1-;4-3-;2-1+;2-1-.

What are the key properties of N,N-diethyl-2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;(16E)-4,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16Z)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(15E)-19-oxa-5,7,13,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),15,20,22-decaene;2,2,2-trifluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone?

N,N-diethyl-2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;(16E)-4,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16Z)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(15E)-19-oxa-5,7,13,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),15,20,22-decaene;2,2,2-trifluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone has a molecular weight of 2031.46 g/mol, XLogP of 24.41, 6 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;(16E)-4,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16Z)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(15E)-19-oxa-5,7,13,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),15,20,22-decaene;2,2,2-trifluoro-1-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanone is sourced from PubChem (CID 159059321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).