6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one

C28H28F3N5O2 — CID 166092667

About 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one

6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one (PubChem CID 166092667) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one
• PubChem CID: 166092667
• Molecular Formula: C28H28F3N5O2
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.22
• IUPAC Name: 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one
• SMILES: Cc1[nH]c(=O)c2c(F)cc(-c3nc(-c4ccc(C5CCOCC5)c(CN(C)C)c4)c(F)nc3N)cc2c1F
• InChI: InChI=1S/C28H28F3N5O2/c1-14-23(30)20-11-17(12-21(29)22(20)28(37)33-14)25-27(32)35-26(31)24(34-25)16-4-5-19(15-6-8-38-9-7-15)18(10-16)13-36(2)3/h4-5,10-12,15H,6-9,13H2,1-3H3,(H2,32,35)(H,33,37)
• InChIKey: RWDNTKAGWJZFKU-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 97.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one?

The IUPAC name of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one (CID 166092667) is 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one?

The canonical SMILES for 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one is Cc1[nH]c(=O)c2c(F)cc(-c3nc(-c4ccc(C5CCOCC5)c(CN(C)C)c4)c(F)nc3N)cc2c1F.

What is the InChIKey of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one?

The InChIKey is RWDNTKAGWJZFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-14-23(30)20-11-17(12-21(29)22(20)28(37)33-14)25-27(32)35-26(31)24(34-25)16-4-5-19(15-6-8-38-9-7-15)18(10-16)13-36(2)3/h4-5,10-12,15H,6-9,13H2,1-3H3,(H2,32,35)(H,33,37).

What are the key properties of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one?

6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one has a molecular weight of 523.56 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 166092667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).