[6-[2-(3-ethynyl-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-piperidin-1-ylethyl]carbamic acid

C53H41F2N9O8 — CID 87761609

About [6-[2-(3-ethynyl-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-piperidin-1-ylethyl]carbamic acid

[6-[2-(3-ethynyl-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-piperidin-1-ylethyl]carbamic acid (PubChem CID 87761609) has the molecular formula C53H41F2N9O8 and a molecular weight of 969.96 g/mol. Its IUPAC name is [6-[2-(3-ethynyl-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-piperidin-1-ylethyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[2-(3-ethynyl-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-piperidin-1-ylethyl]carbamic acid
• PubChem CID: 87761609
• Molecular Formula: C53H41F2N9O8
• Molecular Weight: 969.96 g/mol
• Exact Mass: 969.30
• IUPAC Name: [6-[2-(3-ethynyl-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-piperidin-1-ylethyl]carbamic acid
• SMILES: C#Cc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C(=O)O)C(COC(=O)Nc4nc5ccc(C6(O)c7ccccc7C(=O)N6c6ccc(F)cc6)cc5[nH]4)N4CCCCC4)[nH]c3c2)c1F
• InChI: InChI=1S/C53H41F2N9O8/c1-2-30-11-10-16-43(45(30)55)64-47(66)36-13-5-7-15-38(36)53(64,71)32-18-24-40-42(28-32)59-49(58-40)62(51(68)69)44(61-25-8-3-9-26-61)29-72-50(67)60-48-56-39-23-17-31(27-41(39)57-48)52(70)37-14-6-4-12-35(37)46(65)63(52)34-21-19-33(54)20-22-34/h1,4-7,10-24,27-28,44,70-71H,3,8-9,25-26,29H2,(H,58,59)(H,68,69)(H2,56,57,60,67)
• InChIKey: YABLUWKBBKEHBU-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 220.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.96
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-(3-ethynyl-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-piperidin-1-ylethyl]carbamic acid?

The IUPAC name of [6-[2-(3-ethynyl-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-piperidin-1-ylethyl]carbamic acid (CID 87761609) is [6-[2-(3-ethynyl-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-piperidin-1-ylethyl]carbamic acid.

What is the SMILES notation for [6-[2-(3-ethynyl-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-piperidin-1-ylethyl]carbamic acid?

The canonical SMILES for [6-[2-(3-ethynyl-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-piperidin-1-ylethyl]carbamic acid is C#Cc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C(=O)O)C(COC(=O)Nc4nc5ccc(C6(O)c7ccccc7C(=O)N6c6ccc(F)cc6)cc5[nH]4)N4CCCCC4)[nH]c3c2)c1F.

What is the InChIKey of [6-[2-(3-ethynyl-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-piperidin-1-ylethyl]carbamic acid?

The InChIKey is YABLUWKBBKEHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41F2N9O8/c1-2-30-11-10-16-43(45(30)55)64-47(66)36-13-5-7-15-38(36)53(64,71)32-18-24-40-42(28-32)59-49(58-40)62(51(68)69)44(61-25-8-3-9-26-61)29-72-50(67)60-48-56-39-23-17-31(27-41(39)57-48)52(70)37-14-6-4-12-35(37)46(65)63(52)34-21-19-33(54)20-22-34/h1,4-7,10-24,27-28,44,70-71H,3,8-9,25-26,29H2,(H,58,59)(H,68,69)(H2,56,57,60,67).

What are the key properties of [6-[2-(3-ethynyl-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-piperidin-1-ylethyl]carbamic acid?

[6-[2-(3-ethynyl-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-piperidin-1-ylethyl]carbamic acid has a molecular weight of 969.96 g/mol, XLogP of 7.95, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(3-ethynyl-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-piperidin-1-ylethyl]carbamic acid is sourced from PubChem (CID 87761609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).