6-[3-amino-6-[4-[4-(4,4-difluorobutyl)piperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C27H28F4N6O — CID 166092556

About 6-[3-amino-6-[4-[4-(4,4-difluorobutyl)piperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-6-[4-[4-(4,4-difluorobutyl)piperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092556) has the molecular formula C27H28F4N6O and a molecular weight of 528.55 g/mol. Its IUPAC name is 6-[3-amino-6-[4-[4-(4,4-difluorobutyl)piperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[3-amino-6-[4-[4-(4,4-difluorobutyl)piperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166092556
• Molecular Formula: C27H28F4N6O
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.23
• IUPAC Name: 6-[3-amino-6-[4-[4-(4,4-difluorobutyl)piperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: Nc1nc(F)c(-c2ccc(N3CCN(CCCC(F)F)CC3)cc2)nc1-c1cc(F)c2c(c1)CCNC2=O
• InChI: InChI=1S/C27H28F4N6O/c28-20-15-18(14-17-7-8-33-27(38)22(17)20)24-26(32)35-25(31)23(34-24)16-3-5-19(6-4-16)37-12-10-36(11-13-37)9-1-2-21(29)30/h3-6,14-15,21H,1-2,7-13H2,(H2,32,35)(H,33,38)
• InChIKey: TVZYIGQZQDKXNG-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[4-[4-(4,4-difluorobutyl)piperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[3-amino-6-[4-[4-(4,4-difluorobutyl)piperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166092556) is 6-[3-amino-6-[4-[4-(4,4-difluorobutyl)piperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[3-amino-6-[4-[4-(4,4-difluorobutyl)piperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[3-amino-6-[4-[4-(4,4-difluorobutyl)piperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(N3CCN(CCCC(F)F)CC3)cc2)nc1-c1cc(F)c2c(c1)CCNC2=O.

What is the InChIKey of 6-[3-amino-6-[4-[4-(4,4-difluorobutyl)piperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is TVZYIGQZQDKXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O/c28-20-15-18(14-17-7-8-33-27(38)22(17)20)24-26(32)35-25(31)23(34-24)16-3-5-19(6-4-16)37-12-10-36(11-13-37)9-1-2-21(29)30/h3-6,14-15,21H,1-2,7-13H2,(H2,32,35)(H,33,38).

What are the key properties of 6-[3-amino-6-[4-[4-(4,4-difluorobutyl)piperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

6-[3-amino-6-[4-[4-(4,4-difluorobutyl)piperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 528.55 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-amino-6-[4-[4-(4,4-difluorobutyl)piperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).