21,22-difluoro-7-[3-methyl-10-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-18-yl]-11-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene

C51H56F2N10O6 — CID 135128923

About 21,22-difluoro-7-[3-methyl-10-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-18-yl]-11-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene

21,22-difluoro-7-[3-methyl-10-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-18-yl]-11-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene (PubChem CID 135128923) has the molecular formula C51H56F2N10O6 and a molecular weight of 943.07 g/mol. Its IUPAC name is 21,22-difluoro-7-[3-methyl-10-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-18-yl]-11-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene.

Molecular Properties

• Compound Name: 21,22-difluoro-7-[3-methyl-10-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-18-yl]-11-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene
• PubChem CID: 135128923
• Molecular Formula: C51H56F2N10O6
• Molecular Weight: 943.07 g/mol
• Exact Mass: 942.44
• IUPAC Name: 21,22-difluoro-7-[3-methyl-10-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-18-yl]-11-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene
• SMILES: Cc1cnc2nc1-c1cccc(c1)OC(N1c3ccc(N4CCN(C)CC4)c(c3)OCCOCCOc3cc(cc(F)c3F)-c3ccnc1n3)COCCOc1cc(cc(N3CCN(C)CC3)c1)N2
• InChI: InChI=1S/C51H56F2N10O6/c1-34-32-55-50-56-37-28-39(61-15-11-59(2)12-16-61)30-41(29-37)66-22-21-65-33-47(69-40-6-4-5-35(25-40)49(34)58-50)63-38-7-8-44(62-17-13-60(3)14-18-62)45(31-38)67-23-19-64-20-24-68-46-27-36(26-42(52)48(46)53)43-9-10-54-51(63)57-43/h4-10,25-32,47H,11-24,33H2,1-3H3,(H,55,56,58)
• InChIKey: WHBVIKUARIVZHS-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 135.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.07
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21,22-difluoro-7-[3-methyl-10-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-18-yl]-11-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene?

The IUPAC name of 21,22-difluoro-7-[3-methyl-10-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-18-yl]-11-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene (CID 135128923) is 21,22-difluoro-7-[3-methyl-10-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-18-yl]-11-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene.

What is the SMILES notation for 21,22-difluoro-7-[3-methyl-10-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-18-yl]-11-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene?

The canonical SMILES for 21,22-difluoro-7-[3-methyl-10-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-18-yl]-11-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene is Cc1cnc2nc1-c1cccc(c1)OC(N1c3ccc(N4CCN(C)CC4)c(c3)OCCOCCOc3cc(cc(F)c3F)-c3ccnc1n3)COCCOc1cc(cc(N3CCN(C)CC3)c1)N2.

What is the InChIKey of 21,22-difluoro-7-[3-methyl-10-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-18-yl]-11-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene?

The InChIKey is WHBVIKUARIVZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56F2N10O6/c1-34-32-55-50-56-37-28-39(61-15-11-59(2)12-16-61)30-41(29-37)66-22-21-65-33-47(69-40-6-4-5-35(25-40)49(34)58-50)63-38-7-8-44(62-17-13-60(3)14-18-62)45(31-38)67-23-19-64-20-24-68-46-27-36(26-42(52)48(46)53)43-9-10-54-51(63)57-43/h4-10,25-32,47H,11-24,33H2,1-3H3,(H,55,56,58).

What are the key properties of 21,22-difluoro-7-[3-methyl-10-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-18-yl]-11-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene?

21,22-difluoro-7-[3-methyl-10-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-18-yl]-11-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene has a molecular weight of 943.07 g/mol, XLogP of 7.17, 3 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 21,22-difluoro-7-[3-methyl-10-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-18-yl]-11-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene is sourced from PubChem (CID 135128923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).