2-[4-[[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]methyl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,3,2-benzodioxaborole-5-carboxamide

C48H38BClN8O9 — CID 170652427

About 2-[4-[[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]methyl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,3,2-benzodioxaborole-5-carboxamide

2-[4-[[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]methyl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,3,2-benzodioxaborole-5-carboxamide (PubChem CID 170652427) has the molecular formula C48H38BClN8O9 and a molecular weight of 917.14 g/mol. Its IUPAC name is 2-[4-[[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]methyl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,3,2-benzodioxaborole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]methyl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,3,2-benzodioxaborole-5-carboxamide
• PubChem CID: 170652427
• Molecular Formula: C48H38BClN8O9
• Molecular Weight: 917.14 g/mol
• Exact Mass: 916.25
• IUPAC Name: 2-[4-[[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]methyl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,3,2-benzodioxaborole-5-carboxamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccc(B3Oc4ccc(C(=O)NCc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4O3)cc1)c1nnc(C)n1-2
• InChI: InChI=1S/C48H38BClN8O9/c1-25-55-56-44-35(53-43(27-8-13-31(50)14-9-27)34-21-32(65-2)15-16-36(34)57(25)44)22-41(60)51-23-26-6-11-30(12-7-26)49-66-38-18-10-28(20-39(38)67-49)45(61)52-24-29-4-3-5-33-42(29)48(64)58(47(33)63)37-17-19-40(59)54-46(37)62/h3-16,18,20-21,35,37H,17,19,22-24H2,1-2H3,(H,51,60)(H,52,61)(H,54,59,62)/t35-,37?/m0/s1
• InChIKey: AMHLGVPRSGNXPF-FXGUBZCASA-N
• XLogP: 4.33
• TPSA: 212.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.14
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]methyl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,3,2-benzodioxaborole-5-carboxamide?

The IUPAC name of 2-[4-[[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]methyl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,3,2-benzodioxaborole-5-carboxamide (CID 170652427) is 2-[4-[[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]methyl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,3,2-benzodioxaborole-5-carboxamide.

What is the SMILES notation for 2-[4-[[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]methyl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,3,2-benzodioxaborole-5-carboxamide?

The canonical SMILES for 2-[4-[[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]methyl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,3,2-benzodioxaborole-5-carboxamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccc(B3Oc4ccc(C(=O)NCc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4O3)cc1)c1nnc(C)n1-2.

What is the InChIKey of 2-[4-[[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]methyl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,3,2-benzodioxaborole-5-carboxamide?

The InChIKey is AMHLGVPRSGNXPF-FXGUBZCASA-N. The full InChI is InChI=1S/C48H38BClN8O9/c1-25-55-56-44-35(53-43(27-8-13-31(50)14-9-27)34-21-32(65-2)15-16-36(34)57(25)44)22-41(60)51-23-26-6-11-30(12-7-26)49-66-38-18-10-28(20-39(38)67-49)45(61)52-24-29-4-3-5-33-42(29)48(64)58(47(33)63)37-17-19-40(59)54-46(37)62/h3-16,18,20-21,35,37H,17,19,22-24H2,1-2H3,(H,51,60)(H,52,61)(H,54,59,62)/t35-,37?/m0/s1.

What are the key properties of 2-[4-[[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]methyl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,3,2-benzodioxaborole-5-carboxamide?

2-[4-[[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]methyl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,3,2-benzodioxaborole-5-carboxamide has a molecular weight of 917.14 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]methyl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,3,2-benzodioxaborole-5-carboxamide is sourced from PubChem (CID 170652427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).