8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C22H15Cl2FN6O — CID 118044076

IUPAC8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)c(Cl)c2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl2FN6O/c1-11(30-21-19-20(27-9-26-19)28-10-29-21)16-8-12-2-7-15(25)18(24)17(12)22(32)31(16)14-5-3-13(23)4-6-14/h2-11H,1H3,(H2,26,27,28,29,30)/t11-/m1/s1
InChIKeyBSXMREDULKQWGS-LLVKDONJSA-N
MW469.31 g/mol
LogP5.28
Rot. Bonds4

About 8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 118044076) has the molecular formula C22H15Cl2FN6O and a molecular weight of 469.31 g/mol. Its IUPAC name is 8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID118044076
Molecular FormulaC22H15Cl2FN6O
Molecular Weight469.31 g/mol
Exact Mass468.07
IUPAC Name8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)c(Cl)c2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl2FN6O/c1-11(30-21-19-20(27-9-26-19)28-10-29-21)16-8-12-2-7-15(25)18(24)17(12)22(32)31(16)14-5-3-13(23)4-6-14/h2-11H,1H3,(H2,26,27,28,29,30)/t11-/m1/s1
InChIKeyBSXMREDULKQWGS-LLVKDONJSA-N
XLogP5.28
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.31
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one with MolForge

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Related Compounds

8-chloro-7-fluoro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044009
8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 144835317
2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045
5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043866
3-(4-chlorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044334
8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043749
8-chloro-2-(2,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043754
3-(4-chlorophenyl)-5-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043983
2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044308
8-ethenyl-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615528
8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 54673225
5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043919

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 118044076) is 8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)c(Cl)c2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is BSXMREDULKQWGS-LLVKDONJSA-N. The full InChI is InChI=1S/C22H15Cl2FN6O/c1-11(30-21-19-20(27-9-26-19)28-10-29-21)16-8-12-2-7-15(25)18(24)17(12)22(32)31(16)14-5-3-13(23)4-6-14/h2-11H,1H3,(H2,26,27,28,29,30)/t11-/m1/s1.
What are the key properties of 8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 469.31 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 118044076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).