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

C23H16Cl3FN6O — CID 118043749

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

8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (PubChem CID 118043749) has the molecular formula C23H16Cl3FN6O and a molecular weight of 517.78 g/mol. Its IUPAC name is 8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
• PubChem CID: 118043749
• Molecular Formula: C23H16Cl3FN6O
• Molecular Weight: 517.78 g/mol
• Exact Mass: 516.04
• IUPAC Name: 8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
• SMILES: CC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)c(Cl)c2c(=O)n1-c1cccc(Cl)c1Cl
• InChI: InChI=1S/C23H16Cl3FN6O/c1-2-14(32-22-20-21(29-9-28-20)30-10-31-22)16-8-11-6-7-13(27)19(26)17(11)23(34)33(16)15-5-3-4-12(24)18(15)25/h3-10,14H,2H2,1H3,(H2,28,29,30,31,32)/t14-/m1/s1
• InChIKey: MVVRVJQYTZRCAS-CQSZACIVSA-N
• XLogP: 6.32
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.78
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?

The IUPAC name of 8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (CID 118043749) is 8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.

What is the SMILES notation for 8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?

The canonical SMILES for 8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is CC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)c(Cl)c2c(=O)n1-c1cccc(Cl)c1Cl.

What is the InChIKey of 8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?

The InChIKey is MVVRVJQYTZRCAS-CQSZACIVSA-N. The full InChI is InChI=1S/C23H16Cl3FN6O/c1-2-14(32-22-20-21(29-9-28-20)30-10-31-22)16-8-11-6-7-13(27)19(26)17(11)23(34)33(16)15-5-3-4-12(24)18(15)25/h3-10,14H,2H2,1H3,(H2,28,29,30,31,32)/t14-/m1/s1.

What are the key properties of 8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?

8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one has a molecular weight of 517.78 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is sourced from PubChem (CID 118043749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).