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

C30H34F2N2O2 — CID 25063619

IUPACN-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide
SMILESCC12CC3CC(C)(C1)CC(CC(=O)Nc1cccc4c1CCN(Cc1ccc(F)cc1F)C4=O)(C3)C2
InChIInChI=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)
InChIKeyQEKIWWURHZSLHS-UHFFFAOYSA-N
MW492.61 g/mol
LogP6.49
Rot. Bonds5

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 NameN-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide
PubChem CID25063619
Molecular FormulaC30H34F2N2O2
Molecular Weight492.61 g/mol
Exact Mass492.26
IUPAC NameN-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide
SMILESCC12CC3CC(C)(C1)CC(CC(=O)Nc1cccc4c1CCN(Cc1ccc(F)cc1F)C4=O)(C3)C2
InChIInChI=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)
InChIKeyQEKIWWURHZSLHS-UHFFFAOYSA-N
XLogP6.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).