N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide

C₃₀H₃₄F₂N₂O₂ — CID 25063619

About N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide

N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide (PubChem CID 25063619) has the molecular formula C₃₀H₃₄F₂N₂O₂ and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide
• PubChem CID: 25063619
• Molecular Formula: C₃₀H₃₄F₂N₂O₂
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.26
• IUPAC Name: N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide
• SMILES: CC12CC3CC(C)(C1)CC(CC(=O)Nc1cccc4c1CCN(Cc1ccc(F)cc1F)C4=O)(C3)C2
• InChI: InChI=1S/C30H34F2N2O2/c1-28-11-19-12-29(2,16-28)18-30(13-19,17-28)14-26(35)33-25-5-3-4-23-22(25)8-9-34(27(23)36)15-20-6-7-21(31)10-24(20)32/h3-7,10,19H,8-9,11-18H2,1-2H3,(H,33,35)
• InChIKey: QEKIWWURHZSLHS-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide?

The IUPAC name of N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide (CID 25063619) is N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide.

What is the SMILES notation for N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide?

The canonical SMILES for N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide is CC12CC3CC(C)(C1)CC(CC(=O)Nc1cccc4c1CCN(Cc1ccc(F)cc1F)C4=O)(C3)C2.

What is the InChIKey of N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide?

The InChIKey is QEKIWWURHZSLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O2/c1-28-11-19-12-29(2,16-28)18-30(13-19,17-28)14-26(35)33-25-5-3-4-23-22(25)8-9-34(27(23)36)15-20-6-7-21(31)10-24(20)32/h3-7,10,19H,8-9,11-18H2,1-2H3,(H,33,35).

What are the key properties of N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide?

N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide has a molecular weight of 492.61 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide is sourced from PubChem (CID 25063619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25063619 — identifiers, structure, computed properties (public domain)

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