2-[4-[[6-cyano-5-(2-fluoropent-4-enoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-hydroxy-3,3-dimethylbutyl)acetamide

C30H33FN6O4 — CID 166812626

About 2-[4-[[6-cyano-5-(2-fluoropent-4-enoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-hydroxy-3,3-dimethylbutyl)acetamide

2-[4-[[6-cyano-5-(2-fluoropent-4-enoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-hydroxy-3,3-dimethylbutyl)acetamide (PubChem CID 166812626) has the molecular formula C30H33FN6O4 and a molecular weight of 560.63 g/mol. Its IUPAC name is 2-[4-[[6-cyano-5-(2-fluoropent-4-enoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-hydroxy-3,3-dimethylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[6-cyano-5-(2-fluoropent-4-enoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-hydroxy-3,3-dimethylbutyl)acetamide
• PubChem CID: 166812626
• Molecular Formula: C30H33FN6O4
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.25
• IUPAC Name: 2-[4-[[6-cyano-5-(2-fluoropent-4-enoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-hydroxy-3,3-dimethylbutyl)acetamide
• SMILES: C=CCC(F)COc1cc2nc(Cc3nn(CC(=O)NCC(O)C(C)(C)C)c(=O)c4ccccc34)[nH]c2cc1C#N
• InChI: InChI=1S/C30H33FN6O4/c1-5-8-19(31)17-41-25-12-24-23(11-18(25)14-32)34-27(35-24)13-22-20-9-6-7-10-21(20)29(40)37(36-22)16-28(39)33-15-26(38)30(2,3)4/h5-7,9-12,19,26,38H,1,8,13,15-17H2,2-4H3,(H,33,39)(H,34,35)
• InChIKey: BFVJGLWDNYSJDH-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 145.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-cyano-5-(2-fluoropent-4-enoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-hydroxy-3,3-dimethylbutyl)acetamide?

The IUPAC name of 2-[4-[[6-cyano-5-(2-fluoropent-4-enoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-hydroxy-3,3-dimethylbutyl)acetamide (CID 166812626) is 2-[4-[[6-cyano-5-(2-fluoropent-4-enoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-hydroxy-3,3-dimethylbutyl)acetamide.

What is the SMILES notation for 2-[4-[[6-cyano-5-(2-fluoropent-4-enoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-hydroxy-3,3-dimethylbutyl)acetamide?

The canonical SMILES for 2-[4-[[6-cyano-5-(2-fluoropent-4-enoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-hydroxy-3,3-dimethylbutyl)acetamide is C=CCC(F)COc1cc2nc(Cc3nn(CC(=O)NCC(O)C(C)(C)C)c(=O)c4ccccc34)[nH]c2cc1C#N.

What is the InChIKey of 2-[4-[[6-cyano-5-(2-fluoropent-4-enoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-hydroxy-3,3-dimethylbutyl)acetamide?

The InChIKey is BFVJGLWDNYSJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O4/c1-5-8-19(31)17-41-25-12-24-23(11-18(25)14-32)34-27(35-24)13-22-20-9-6-7-10-21(20)29(40)37(36-22)16-28(39)33-15-26(38)30(2,3)4/h5-7,9-12,19,26,38H,1,8,13,15-17H2,2-4H3,(H,33,39)(H,34,35).

What are the key properties of 2-[4-[[6-cyano-5-(2-fluoropent-4-enoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-hydroxy-3,3-dimethylbutyl)acetamide?

2-[4-[[6-cyano-5-(2-fluoropent-4-enoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-hydroxy-3,3-dimethylbutyl)acetamide has a molecular weight of 560.63 g/mol, XLogP of 3.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-cyano-5-(2-fluoropent-4-enoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-hydroxy-3,3-dimethylbutyl)acetamide is sourced from PubChem (CID 166812626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).