2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C22H15Cl2FN6O — CID 118044045

About 2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 118044045) has the molecular formula C22H15Cl2FN6O and a molecular weight of 469.31 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
• PubChem CID: 118044045
• Molecular Formula: C22H15Cl2FN6O
• Molecular Weight: 469.31 g/mol
• Exact Mass: 468.07
• IUPAC Name: 2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
• SMILES: C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(F)c2c(=O)n1-c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C22H15Cl2FN6O/c1-11(30-21-19-20(27-9-26-19)28-10-29-21)17-5-12-3-2-4-16(25)18(12)22(32)31(17)15-7-13(23)6-14(24)8-15/h2-11H,1H3,(H2,26,27,28,29,30)/t11-/m0/s1
• InChIKey: YGNRBGRXBGNBGX-NSHDSACASA-N
• XLogP: 5.28
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.31
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

The IUPAC name of 2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 118044045) is 2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

What is the SMILES notation for 2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

The canonical SMILES for 2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(F)c2c(=O)n1-c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

The InChIKey is YGNRBGRXBGNBGX-NSHDSACASA-N. The full InChI is InChI=1S/C22H15Cl2FN6O/c1-11(30-21-19-20(27-9-26-19)28-10-29-21)17-5-12-3-2-4-16(25)18(12)22(32)31(17)15-7-13(23)6-14(24)8-15/h2-11H,1H3,(H2,26,27,28,29,30)/t11-/m0/s1.

What are the key properties of 2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-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 2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 118044045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).