6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,4-difluoro-2,3-dihydroisoquinolin-1-one

C28H30F3N5O2 — CID 166092619

About 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,4-difluoro-2,3-dihydroisoquinolin-1-one

6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,4-difluoro-2,3-dihydroisoquinolin-1-one (PubChem CID 166092619) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,4-difluoro-2,3-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,4-difluoro-2,3-dihydroisoquinolin-1-one
• PubChem CID: 166092619
• Molecular Formula: C28H30F3N5O2
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.24
• IUPAC Name: 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,4-difluoro-2,3-dihydroisoquinolin-1-one
• SMILES: CCN(C)Cc1cc(-c2nc(-c3ccc4c(c3)C(F)(F)CNC4=O)c(N)nc2F)ccc1C1CCOCC1
• InChI: InChI=1S/C28H30F3N5O2/c1-3-36(2)14-19-12-17(4-6-20(19)16-8-10-38-11-9-16)23-25(29)35-26(32)24(34-23)18-5-7-21-22(13-18)28(30,31)15-33-27(21)37/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3,(H2,32,35)(H,33,37)
• InChIKey: TVWJVLPOOFYYMR-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,4-difluoro-2,3-dihydroisoquinolin-1-one (CID 166092619) is 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,4-difluoro-2,3-dihydroisoquinolin-1-one.

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

The canonical SMILES for 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,4-difluoro-2,3-dihydroisoquinolin-1-one is CCN(C)Cc1cc(-c2nc(-c3ccc4c(c3)C(F)(F)CNC4=O)c(N)nc2F)ccc1C1CCOCC1.

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

The InChIKey is TVWJVLPOOFYYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-3-36(2)14-19-12-17(4-6-20(19)16-8-10-38-11-9-16)23-25(29)35-26(32)24(34-23)18-5-7-21-22(13-18)28(30,31)15-33-27(21)37/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3,(H2,32,35)(H,33,37).

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

6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,4-difluoro-2,3-dihydroisoquinolin-1-one has a molecular weight of 525.58 g/mol, XLogP of 4.71, 6 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-[[ethyl(methyl)amino]methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,4-difluoro-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 166092619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).