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)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),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

C101H109F3N18O6 — CID 160750192

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)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),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)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),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 160750192) has the molecular formula C101H109F3N18O6 and a molecular weight of 1728.10 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)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),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)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),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: 160750192
• Molecular Formula: C101H109F3N18O6
• Molecular Weight: 1728.10 g/mol
• Exact Mass: 1726.87
• 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)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),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\CNc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1.CCN(CC)CCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.CN1C/C=C\CCOc2cccc(c2)-c2cc(N3CCCC3)nc(n2)Nc2cccc(c2)C1.O=C(N1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)C(F)(F)F
• InChI: InChI=1S/C29H37N5O2.C27H31N5O.C24H21F3N4O2.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;1-31-13-3-2-6-16-33-24-12-8-10-22(18-24)25-19-26(32-14-4-5-15-32)30-27(29-25)28-23-11-7-9-21(17-23)20-31;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;1-2-11-22-17-7-5-8-18(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);2-3,7-12,17-19H,4-6,13-16,20H2,1H3,(H,28,29,30);1-2,4-11,14-15H,3,12-13,16H2,(H,28,29,30);1-2,4-10,12,14-15,22H,3,11,13H2,(H,23,24,25)/b7-6-;3-2-;2*2-1-
• InChIKey: RWSFQSKIEIEARY-MGFCLXRXSA-N
• XLogP: 20.39
• TPSA: 242.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 7
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1728.10
LogP ≤ 5	20.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

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)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),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)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),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 160750192) 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)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),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)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),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)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),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\CNc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1.CCN(CC)CCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.CN1C/C=C\CCOc2cccc(c2)-c2cc(N3CCCC3)nc(n2)Nc2cccc(c2)C1.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)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),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 RWSFQSKIEIEARY-MGFCLXRXSA-N. The full InChI is InChI=1S/C29H37N5O2.C27H31N5O.C24H21F3N4O2.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;1-31-13-3-2-6-16-33-24-12-8-10-22(18-24)25-19-26(32-14-4-5-15-32)30-27(29-25)28-23-11-7-9-21(17-23)20-31;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;1-2-11-22-17-7-5-8-18(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);2-3,7-12,17-19H,4-6,13-16,20H2,1H3,(H,28,29,30);1-2,4-11,14-15H,3,12-13,16H2,(H,28,29,30);1-2,4-10,12,14-15,22H,3,11,13H2,(H,23,24,25)/b7-6-;3-2-;2*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)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),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)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),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 1728.10 g/mol, XLogP of 20.39, 7 rotatable bonds, 5 hydrogen bond donors, and 23 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)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),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 160750192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).