(16Z)-13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-22-methoxy-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

C132H144FN19O15 — CID 161073620

About (16Z)-13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-22-methoxy-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

(16Z)-13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-22-methoxy-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (PubChem CID 161073620) has the molecular formula C132H144FN19O15 and a molecular weight of 2255.72 g/mol. Its IUPAC name is (16Z)-13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-22-methoxy-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.

Molecular Properties

• Compound Name: (16Z)-13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-22-methoxy-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
• PubChem CID: 161073620
• Molecular Formula: C132H144FN19O15
• Molecular Weight: 2255.72 g/mol
• Exact Mass: 2254.11
• IUPAC Name: (16Z)-13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-22-methoxy-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
• SMILES: C1=C/COCc2cc(ccc2N2CCOCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.C1=C/COCc2cc(ccc2OCCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)OCC/1.C1=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)OCC/1.COc1ccc2cc1COC/C=C/COCc1cc(ccc1N1CCOCC1)Nc1nccc-2n1.Fc1cc2cc(c1)-c1ccnc(n1)Nc1ccc(OCCN3CCCC3)c(c1)COC/C=C/CCO2
• InChI: InChI=1S/C29H34N4O3.C28H31FN4O3.C27H30N4O4.C26H28N4O3.C22H21N3O2/c1-4-17-34-22-24-20-25(10-11-28(24)36-19-7-16-33-14-2-3-15-33)31-29-30-13-12-27(32-29)23-8-6-9-26(21-23)35-18-5-1;29-23-16-21-18-25(19-23)35-14-5-1-4-13-34-20-22-17-24(31-28-30-9-8-26(21)32-28)6-7-27(22)36-15-12-33-10-2-3-11-33;1-32-26-7-4-20-16-22(26)19-35-13-3-2-12-34-18-21-17-23(29-27-28-9-8-24(20)30-27)5-6-25(21)31-10-14-33-15-11-31;1-2-13-33-19-22-17-23(6-7-25(22)30-10-14-31-15-11-30)28-26-27-9-8-24(29-26)21-5-3-4-20(16-21)18-32-12-1;1-2-4-14-27-20-10-6-8-18(16-20)24-22-23-12-11-21(25-22)17-7-5-9-19(15-17)26-13-3-1/h1,4,6,8-13,20-21H,2-3,5,7,14-19,22H2,(H,30,31,32);1,4,6-9,16-19H,2-3,5,10-15,20H2,(H,30,31,32);2-9,16-17H,10-15,18-19H2,1H3,(H,28,29,30);1-9,16-17H,10-15,18-19H2,(H,27,28,29);1-2,5-12,15-16H,3-4,13-14H2,(H,23,24,25)/b2*4-1+;3-2+;2-1+;2-1-
• InChIKey: UEZAHCJEBVKMNT-AKVWYBCHSA-N
• XLogP: 24.62
• TPSA: 340.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 12
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2255.72
LogP ≤ 5	24.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (16Z)-13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-22-methoxy-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?

The IUPAC name of (16Z)-13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-22-methoxy-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 161073620) is (16Z)-13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-22-methoxy-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.

What is the SMILES notation for (16Z)-13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-22-methoxy-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?

The canonical SMILES for (16Z)-13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-22-methoxy-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is C1=C/COCc2cc(ccc2N2CCOCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.C1=C/COCc2cc(ccc2OCCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)OCC/1.C1=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)OCC/1.COc1ccc2cc1COC/C=C/COCc1cc(ccc1N1CCOCC1)Nc1nccc-2n1.Fc1cc2cc(c1)-c1ccnc(n1)Nc1ccc(OCCN3CCCC3)c(c1)COC/C=C/CCO2.

What is the InChIKey of (16Z)-13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-22-methoxy-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?

The InChIKey is UEZAHCJEBVKMNT-AKVWYBCHSA-N. The full InChI is InChI=1S/C29H34N4O3.C28H31FN4O3.C27H30N4O4.C26H28N4O3.C22H21N3O2/c1-4-17-34-22-24-20-25(10-11-28(24)36-19-7-16-33-14-2-3-15-33)31-29-30-13-12-27(32-29)23-8-6-9-26(21-23)35-18-5-1;29-23-16-21-18-25(19-23)35-14-5-1-4-13-34-20-22-17-24(31-28-30-9-8-26(21)32-28)6-7-27(22)36-15-12-33-10-2-3-11-33;1-32-26-7-4-20-16-22(26)19-35-13-3-2-12-34-18-21-17-23(29-27-28-9-8-24(20)30-27)5-6-25(21)31-10-14-33-15-11-31;1-2-13-33-19-22-17-23(6-7-25(22)30-10-14-31-15-11-30)28-26-27-9-8-24(29-26)21-5-3-4-20(16-21)18-32-12-1;1-2-4-14-27-20-10-6-8-18(16-20)24-22-23-12-11-21(25-22)17-7-5-9-19(15-17)26-13-3-1/h1,4,6,8-13,20-21H,2-3,5,7,14-19,22H2,(H,30,31,32);1,4,6-9,16-19H,2-3,5,10-15,20H2,(H,30,31,32);2-9,16-17H,10-15,18-19H2,1H3,(H,28,29,30);1-9,16-17H,10-15,18-19H2,(H,27,28,29);1-2,5-12,15-16H,3-4,13-14H2,(H,23,24,25)/b2*4-1+;3-2+;2-1+;2-1-.

What are the key properties of (16Z)-13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-22-methoxy-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?

(16Z)-13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-22-methoxy-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene has a molecular weight of 2255.72 g/mol, XLogP of 24.62, 12 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (16Z)-13,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-22-methoxy-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-morpholin-4-yl-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is sourced from PubChem (CID 161073620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).