21-[23-(2,2-difluoropent-3-enoyl)-19-oxo-7,14,17,20,23,26,33-heptaza-5-azoniapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-5-yl]-20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one

C65H83F2N18O4+ — CID 123812182

About 21-[23-(2,2-difluoropent-3-enoyl)-19-oxo-7,14,17,20,23,26,33-heptaza-5-azoniapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-5-yl]-20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one

21-[23-(2,2-difluoropent-3-enoyl)-19-oxo-7,14,17,20,23,26,33-heptaza-5-azoniapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-5-yl]-20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one (PubChem CID 123812182) has the molecular formula C65H83F2N18O4+ and a molecular weight of 1218.50 g/mol. Its IUPAC name is 21-[23-(2,2-difluoropent-3-enoyl)-19-oxo-7,14,17,20,23,26,33-heptaza-5-azoniapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-5-yl]-20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one.

Molecular Properties

• Compound Name: 21-[23-(2,2-difluoropent-3-enoyl)-19-oxo-7,14,17,20,23,26,33-heptaza-5-azoniapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-5-yl]-20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
• PubChem CID: 123812182
• Molecular Formula: C65H83F2N18O4+
• Molecular Weight: 1218.50 g/mol
• Exact Mass: 1217.68
• IUPAC Name: 21-[23-(2,2-difluoropent-3-enoyl)-19-oxo-7,14,17,20,23,26,33-heptaza-5-azoniapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-5-yl]-20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
• SMILES: CC=CC(F)(F)C(=O)N1CCNC(=O)CN2CCN(CC2)Cc2cccc(c2)Nc2nc(cc[n+]2C2CCN(C)c3ccc(cn3)-c3ccnc(n3)Nc3cccc(c3)CN3CCN(CC(=O)N2C)CC3COCCN2CCN(C)CC2)-c2ccc(nc2)C1
• InChI: InChI=1S/C65H82F2N18O4/c1-5-19-65(66,67)62(88)84-24-21-68-59(86)45-81-31-29-80(30-32-81)41-48-8-6-11-53(37-48)73-64-75-57(50-12-14-54(43-84)70-39-50)17-23-85(64)60-18-22-77(3)58-15-13-51(40-71-58)56-16-20-69-63(74-56)72-52-10-7-9-49(38-52)42-83-34-33-82(46-61(87)78(60)4)44-55(83)47-89-36-35-79-27-25-76(2)26-28-79/h5-17,19-20,23,37-40,55,60H,18,21-22,24-36,41-47H2,1-4H3,(H2,68,69,72,74,86)/p+1/b19-5?,73-64+
• InChIKey: CFRHNLSFHNTSDB-XSHVKJNISA-O
• XLogP: 4.80
• TPSA: 194.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1218.50
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-[23-(2,2-difluoropent-3-enoyl)-19-oxo-7,14,17,20,23,26,33-heptaza-5-azoniapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-5-yl]-20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one?

The IUPAC name of 21-[23-(2,2-difluoropent-3-enoyl)-19-oxo-7,14,17,20,23,26,33-heptaza-5-azoniapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-5-yl]-20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one (CID 123812182) is 21-[23-(2,2-difluoropent-3-enoyl)-19-oxo-7,14,17,20,23,26,33-heptaza-5-azoniapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-5-yl]-20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one.

What is the SMILES notation for 21-[23-(2,2-difluoropent-3-enoyl)-19-oxo-7,14,17,20,23,26,33-heptaza-5-azoniapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-5-yl]-20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one?

The canonical SMILES for 21-[23-(2,2-difluoropent-3-enoyl)-19-oxo-7,14,17,20,23,26,33-heptaza-5-azoniapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-5-yl]-20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one is CC=CC(F)(F)C(=O)N1CCNC(=O)CN2CCN(CC2)Cc2cccc(c2)Nc2nc(cc[n+]2C2CCN(C)c3ccc(cn3)-c3ccnc(n3)Nc3cccc(c3)CN3CCN(CC(=O)N2C)CC3COCCN2CCN(C)CC2)-c2ccc(nc2)C1.

What is the InChIKey of 21-[23-(2,2-difluoropent-3-enoyl)-19-oxo-7,14,17,20,23,26,33-heptaza-5-azoniapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-5-yl]-20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one?

The InChIKey is CFRHNLSFHNTSDB-XSHVKJNISA-O. The full InChI is InChI=1S/C65H82F2N18O4/c1-5-19-65(66,67)62(88)84-24-21-68-59(86)45-81-31-29-80(30-32-81)41-48-8-6-11-53(37-48)73-64-75-57(50-12-14-54(43-84)70-39-50)17-23-85(64)60-18-22-77(3)58-15-13-51(40-71-58)56-16-20-69-63(74-56)72-52-10-7-9-49(38-52)42-83-34-33-82(46-61(87)78(60)4)44-55(83)47-89-36-35-79-27-25-76(2)26-28-79/h5-17,19-20,23,37-40,55,60H,18,21-22,24-36,41-47H2,1-4H3,(H2,68,69,72,74,86)/p+1/b19-5?,73-64+.

What are the key properties of 21-[23-(2,2-difluoropent-3-enoyl)-19-oxo-7,14,17,20,23,26,33-heptaza-5-azoniapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-5-yl]-20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one?

21-[23-(2,2-difluoropent-3-enoyl)-19-oxo-7,14,17,20,23,26,33-heptaza-5-azoniapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-5-yl]-20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one has a molecular weight of 1218.50 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[23-(2,2-difluoropent-3-enoyl)-19-oxo-7,14,17,20,23,26,33-heptaza-5-azoniapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-5-yl]-20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one is sourced from PubChem (CID 123812182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).