17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride

C89H91ClF2N20O17 — CID 157179418

IUPAC17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride
SMILESCOc1cc2cc(c1)OC/C=C/CCOc1cc3c([nH]c(=O)n3C2)c(N)n1.COc1cc2cc(c1)OCCCCOc1cc3c([nH]c(=O)n3C2)c(N)n1.Cl.Nc1nc2cc3c1[nH]c(=O)n3Cc1ccc(F)c(c1)OC/C=C/CO2.Nc1nc2cc3c1[nH]c(=O)n3Cc1ccc(F)c(c1)OC/C=C/CO2.Nc1nc2cc3c1[nH]c(=O)n3Cc1cccc(c1)OCCCCCO2
InChIInChI=1S/C19H20N4O4.C18H20N4O4.C18H20N4O3.2C17H15FN4O3.ClH/c1-25-13-7-12-8-14(9-13)26-5-3-2-4-6-27-16-10-15-17(18(20)21-16)22-19(24)23(15)11-12;1-24-12-6-11-7-13(8-12)25-4-2-3-5-26-15-9-14-16(17(19)20-15)21-18(23)22(14)10-11;19-17-16-14-10-15(20-17)25-8-3-1-2-7-24-13-6-4-5-12(9-13)11-22(14)18(23)21-16;2*18-11-4-3-10-7-13(11)24-5-1-2-6-25-14-8-12-15(16(19)20-14)21-17(23)22(12)9-10;/h2-3,7-10H,4-6,11H2,1H3,(H2,20,21)(H,22,24);6-9H,2-5,10H2,1H3,(H2,19,20)(H,21,23);4-6,9-10H,1-3,7-8,11H2,(H2,19,20)(H,21,23);2*1-4,7-8H,5-6,9H2,(H2,19,20)(H,21,23);1H/b3-2+;;;2*2-1+;
InChIKeyHKIUPDZZDKPHQL-MBCISMKISA-N
MW1786.28 g/mol
LogP10.36
Rot. Bonds2

About 17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride

17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride (PubChem CID 157179418) has the molecular formula C89H91ClF2N20O17 and a molecular weight of 1786.28 g/mol. Its IUPAC name is 17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride.

Molecular Properties

Compound Name17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride
PubChem CID157179418
Molecular FormulaC89H91ClF2N20O17
Molecular Weight1786.28 g/mol
Exact Mass1784.65
IUPAC Name17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride
SMILESCOc1cc2cc(c1)OC/C=C/CCOc1cc3c([nH]c(=O)n3C2)c(N)n1.COc1cc2cc(c1)OCCCCOc1cc3c([nH]c(=O)n3C2)c(N)n1.Cl.Nc1nc2cc3c1[nH]c(=O)n3Cc1ccc(F)c(c1)OC/C=C/CO2.Nc1nc2cc3c1[nH]c(=O)n3Cc1ccc(F)c(c1)OC/C=C/CO2.Nc1nc2cc3c1[nH]c(=O)n3Cc1cccc(c1)OCCCCCO2
InChIInChI=1S/C19H20N4O4.C18H20N4O4.C18H20N4O3.2C17H15FN4O3.ClH/c1-25-13-7-12-8-14(9-13)26-5-3-2-4-6-27-16-10-15-17(18(20)21-16)22-19(24)23(15)11-12;1-24-12-6-11-7-13(8-12)25-4-2-3-5-26-15-9-14-16(17(19)20-15)21-18(23)22(14)10-11;19-17-16-14-10-15(20-17)25-8-3-1-2-7-24-13-6-4-5-12(9-13)11-22(14)18(23)21-16;2*18-11-4-3-10-7-13(11)24-5-1-2-6-25-14-8-12-15(16(19)20-14)21-17(23)22(12)9-10;/h2-3,7-10H,4-6,11H2,1H3,(H2,20,21)(H,22,24);6-9H,2-5,10H2,1H3,(H2,19,20)(H,21,23);4-6,9-10H,1-3,7-8,11H2,(H2,19,20)(H,21,23);2*1-4,7-8H,5-6,9H2,(H2,19,20)(H,21,23);1H/b3-2+;;;2*2-1+;
InChIKeyHKIUPDZZDKPHQL-MBCISMKISA-N
XLogP10.36
TPSA494.26 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds2
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001786.28
LogP ≤ 510.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride?
The IUPAC name of 17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride (CID 157179418) is 17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride.
What is the SMILES notation for 17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride?
The canonical SMILES for 17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride is COc1cc2cc(c1)OC/C=C/CCOc1cc3c([nH]c(=O)n3C2)c(N)n1.COc1cc2cc(c1)OCCCCOc1cc3c([nH]c(=O)n3C2)c(N)n1.Cl.Nc1nc2cc3c1[nH]c(=O)n3Cc1ccc(F)c(c1)OC/C=C/CO2.Nc1nc2cc3c1[nH]c(=O)n3Cc1ccc(F)c(c1)OC/C=C/CO2.Nc1nc2cc3c1[nH]c(=O)n3Cc1cccc(c1)OCCCCCO2.
What is the InChIKey of 17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride?
The InChIKey is HKIUPDZZDKPHQL-MBCISMKISA-N. The full InChI is InChI=1S/C19H20N4O4.C18H20N4O4.C18H20N4O3.2C17H15FN4O3.ClH/c1-25-13-7-12-8-14(9-13)26-5-3-2-4-6-27-16-10-15-17(18(20)21-16)22-19(24)23(15)11-12;1-24-12-6-11-7-13(8-12)25-4-2-3-5-26-15-9-14-16(17(19)20-15)21-18(23)22(14)10-11;19-17-16-14-10-15(20-17)25-8-3-1-2-7-24-13-6-4-5-12(9-13)11-22(14)18(23)21-16;2*18-11-4-3-10-7-13(11)24-5-1-2-6-25-14-8-12-15(16(19)20-14)21-17(23)22(12)9-10;/h2-3,7-10H,4-6,11H2,1H3,(H2,20,21)(H,22,24);6-9H,2-5,10H2,1H3,(H2,19,20)(H,21,23);4-6,9-10H,1-3,7-8,11H2,(H2,19,20)(H,21,23);2*1-4,7-8H,5-6,9H2,(H2,19,20)(H,21,23);1H/b3-2+;;;2*2-1+;.
What are the key properties of 17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride?
17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride has a molecular weight of 1786.28 g/mol, XLogP of 10.36, 2 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 17-amino-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one;bis((10E)-16-amino-6-fluoro-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,10,14,16,20-heptaen-19-one);16-amino-5-methoxy-8,13-dioxa-1,15,18-triazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one;(10E)-17-amino-5-methoxy-8,14-dioxa-1,16,19-triazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,10,15,17,21-heptaen-20-one;hydrochloride is sourced from PubChem (CID 157179418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).