2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

C23H17F3N6O — CID 118043775

IUPAC2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
SMILESCC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H17F3N6O/c1-2-18(31-22-20-21(28-10-27-20)29-11-30-22)19-5-12-3-4-13(24)9-17(12)23(33)32(19)16-7-14(25)6-15(26)8-16/h3-11,18H,2H2,1H3,(H2,27,28,29,30,31)/t18-/m1/s1
InChIKeyIGTCMNPREFIZDO-GOSISDBHSA-N
MW450.42 g/mol
LogP4.64
Rot. Bonds5

About 2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (PubChem CID 118043775) has the molecular formula C23H17F3N6O and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
PubChem CID118043775
Molecular FormulaC23H17F3N6O
Molecular Weight450.42 g/mol
Exact Mass450.14
IUPAC Name2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
SMILESCC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H17F3N6O/c1-2-18(31-22-20-21(28-10-27-20)29-11-30-22)19-5-12-3-4-13(24)9-17(12)23(33)32(19)16-7-14(25)6-15(26)8-16/h3-11,18H,2H2,1H3,(H2,27,28,29,30,31)/t18-/m1/s1
InChIKeyIGTCMNPREFIZDO-GOSISDBHSA-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-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one with MolForge

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Related Compounds

2-(3,5-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118044235
7-fluoro-2-(2-methylphenyl)-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 144835336
2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 122501889
2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 58008757
8-chloro-2-(2,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043754
2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118044215
3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044120
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043749
5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11677104
8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043824
3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one
CID 118044033

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The IUPAC name of 2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (CID 118043775) is 2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.
What is the SMILES notation for 2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The canonical SMILES for 2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is CC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The InChIKey is IGTCMNPREFIZDO-GOSISDBHSA-N. The full InChI is InChI=1S/C23H17F3N6O/c1-2-18(31-22-20-21(28-10-27-20)29-11-30-22)19-5-12-3-4-13(24)9-17(12)23(33)32(19)16-7-14(25)6-15(26)8-16/h3-11,18H,2H2,1H3,(H2,27,28,29,30,31)/t18-/m1/s1.
What are the key properties of 2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
2-(3,5-difluorophenyl)-7-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-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is sourced from PubChem (CID 118043775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).