23-(11-fluoro-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2,4,6(33),8(32),9,11,25,28-nonaen-4-yl)-15-(2-hydroxyethoxymethyl)-20,24-dimethyl-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

C55H67FN16O4 — CID 123446513

About 23-(11-fluoro-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2,4,6(33),8(32),9,11,25,28-nonaen-4-yl)-15-(2-hydroxyethoxymethyl)-20,24-dimethyl-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

23-(11-fluoro-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2,4,6(33),8(32),9,11,25,28-nonaen-4-yl)-15-(2-hydroxyethoxymethyl)-20,24-dimethyl-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 123446513) has the molecular formula C55H67FN16O4 and a molecular weight of 1035.25 g/mol. Its IUPAC name is 23-(11-fluoro-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2,4,6(33),8(32),9,11,25,28-nonaen-4-yl)-15-(2-hydroxyethoxymethyl)-20,24-dimethyl-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: 23-(11-fluoro-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2,4,6(33),8(32),9,11,25,28-nonaen-4-yl)-15-(2-hydroxyethoxymethyl)-20,24-dimethyl-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: 123446513
• Molecular Formula: C55H67FN16O4
• Molecular Weight: 1035.25 g/mol
• Exact Mass: 1034.55
• IUPAC Name: 23-(11-fluoro-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2,4,6(33),8(32),9,11,25,28-nonaen-4-yl)-15-(2-hydroxyethoxymethyl)-20,24-dimethyl-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: CN1CCC(c2cc3nc(n2)Nc2ccc(F)c(c2)CN2CCN(CC2)CC(=O)NCCCNc2ccc-3cn2)N(C)c2ccc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC1=O)CC2COCCO
• InChI: InChI=1S/C55H67FN16O4/c1-67-18-14-49(48-29-47-40-7-11-50(60-30-40)57-15-4-16-58-52(74)35-70-21-19-69(20-22-70)33-41-28-43(9-10-45(41)56)63-55(65-47)66-48)68(2)51-12-8-39(31-61-51)46-13-17-59-54(64-46)62-42-6-3-5-38(27-42)32-72-24-23-71(36-53(67)75)34-44(72)37-76-26-25-73/h3,5-13,17,27-31,44,49,73H,4,14-16,18-26,32-37H2,1-2H3,(H,57,60)(H,58,74)(H,59,62,64)(H,63,65,66)
• InChIKey: NNMOUFDUKOXYLB-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 208.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.25
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-(11-fluoro-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2,4,6(33),8(32),9,11,25,28-nonaen-4-yl)-15-(2-hydroxyethoxymethyl)-20,24-dimethyl-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 23-(11-fluoro-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2,4,6(33),8(32),9,11,25,28-nonaen-4-yl)-15-(2-hydroxyethoxymethyl)-20,24-dimethyl-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 123446513) is 23-(11-fluoro-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2,4,6(33),8(32),9,11,25,28-nonaen-4-yl)-15-(2-hydroxyethoxymethyl)-20,24-dimethyl-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 23-(11-fluoro-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2,4,6(33),8(32),9,11,25,28-nonaen-4-yl)-15-(2-hydroxyethoxymethyl)-20,24-dimethyl-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 23-(11-fluoro-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2,4,6(33),8(32),9,11,25,28-nonaen-4-yl)-15-(2-hydroxyethoxymethyl)-20,24-dimethyl-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 CN1CCC(c2cc3nc(n2)Nc2ccc(F)c(c2)CN2CCN(CC2)CC(=O)NCCCNc2ccc-3cn2)N(C)c2ccc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC1=O)CC2COCCO.

What is the InChIKey of 23-(11-fluoro-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2,4,6(33),8(32),9,11,25,28-nonaen-4-yl)-15-(2-hydroxyethoxymethyl)-20,24-dimethyl-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 NNMOUFDUKOXYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67FN16O4/c1-67-18-14-49(48-29-47-40-7-11-50(60-30-40)57-15-4-16-58-52(74)35-70-21-19-69(20-22-70)33-41-28-43(9-10-45(41)56)63-55(65-47)66-48)68(2)51-12-8-39(31-61-51)46-13-17-59-54(64-46)62-42-6-3-5-38(27-42)32-72-24-23-71(36-53(67)75)34-44(72)37-76-26-25-73/h3,5-13,17,27-31,44,49,73H,4,14-16,18-26,32-37H2,1-2H3,(H,57,60)(H,58,74)(H,59,62,64)(H,63,65,66).

What are the key properties of 23-(11-fluoro-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2,4,6(33),8(32),9,11,25,28-nonaen-4-yl)-15-(2-hydroxyethoxymethyl)-20,24-dimethyl-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?

23-(11-fluoro-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2,4,6(33),8(32),9,11,25,28-nonaen-4-yl)-15-(2-hydroxyethoxymethyl)-20,24-dimethyl-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 1035.25 g/mol, XLogP of 4.60, 5 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(11-fluoro-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2,4,6(33),8(32),9,11,25,28-nonaen-4-yl)-15-(2-hydroxyethoxymethyl)-20,24-dimethyl-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 123446513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).