2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

C23H17F3N6O — CID 118044215

IUPAC2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
SMILESCC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(F)c2c(=O)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C23H17F3N6O/c1-2-17(31-22-20-21(28-10-27-20)29-11-30-22)18-8-12-4-3-5-15(25)19(12)23(33)32(18)13-6-7-14(24)16(26)9-13/h3-11,17H,2H2,1H3,(H2,27,28,29,30,31)/t17-/m1/s1
InChIKeyHRNPLZUHJVXSMT-QGZVFWFLSA-N
MW450.42 g/mol
LogP4.64
Rot. Bonds5

About 2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (PubChem CID 118044215) has the molecular formula C23H17F3N6O and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
PubChem CID118044215
Molecular FormulaC23H17F3N6O
Molecular Weight450.42 g/mol
Exact Mass450.14
IUPAC Name2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
SMILESCC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(F)c2c(=O)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C23H17F3N6O/c1-2-17(31-22-20-21(28-10-27-20)29-11-30-22)18-8-12-4-3-5-15(25)19(12)23(33)32(18)13-6-7-14(24)16(26)9-13/h3-11,17H,2H2,1H3,(H2,27,28,29,30,31)/t17-/m1/s1
InChIKeyHRNPLZUHJVXSMT-QGZVFWFLSA-N
XLogP4.64
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 58008757
8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043824
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045
8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043749
2-(3,5-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118044235
2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043775
8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;8-fluoro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 159714222
8-chloro-2-(2,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043754
2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044308
2-cyclopropyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 158122077
8-chloro-2-(2-methyl-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 122501917

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The IUPAC name of 2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (CID 118044215) is 2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.
What is the SMILES notation for 2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The canonical SMILES for 2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is CC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(F)c2c(=O)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The InChIKey is HRNPLZUHJVXSMT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H17F3N6O/c1-2-17(31-22-20-21(28-10-27-20)29-11-30-22)18-8-12-4-3-5-15(25)19(12)23(33)32(18)13-6-7-14(24)16(26)9-13/h3-11,17H,2H2,1H3,(H2,27,28,29,30,31)/t17-/m1/s1.
What are the key properties of 2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one has a molecular weight of 450.42 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is sourced from PubChem (CID 118044215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).