6-[3-amino-5-fluoro-6-[3-[[2-methoxyethyl(methyl)amino]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

C28H33FN6O3 — CID 166092282

About 6-[3-amino-5-fluoro-6-[3-[[2-methoxyethyl(methyl)amino]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-5-fluoro-6-[3-[[2-methoxyethyl(methyl)amino]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092282) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-[3-[[2-methoxyethyl(methyl)amino]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[3-amino-5-fluoro-6-[3-[[2-methoxyethyl(methyl)amino]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166092282
• Molecular Formula: C28H33FN6O3
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.26
• IUPAC Name: 6-[3-amino-5-fluoro-6-[3-[[2-methoxyethyl(methyl)amino]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: COCCN(C)Cc1cc(-c2nc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)ccc1N1CCOCC1
• InChI: InChI=1S/C28H33FN6O3/c1-34(9-12-37-2)17-21-16-19(4-6-23(21)35-10-13-38-14-11-35)24-26(29)33-27(30)25(32-24)20-3-5-22-18(15-20)7-8-31-28(22)36/h3-6,15-16H,7-14,17H2,1-2H3,(H2,30,33)(H,31,36)
• InChIKey: AQOHYLZKBQDVIN-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-5-fluoro-6-[3-[[2-methoxyethyl(methyl)amino]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[3-amino-5-fluoro-6-[3-[[2-methoxyethyl(methyl)amino]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166092282) is 6-[3-amino-5-fluoro-6-[3-[[2-methoxyethyl(methyl)amino]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[3-amino-5-fluoro-6-[3-[[2-methoxyethyl(methyl)amino]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[3-amino-5-fluoro-6-[3-[[2-methoxyethyl(methyl)amino]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is COCCN(C)Cc1cc(-c2nc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)ccc1N1CCOCC1.

What is the InChIKey of 6-[3-amino-5-fluoro-6-[3-[[2-methoxyethyl(methyl)amino]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is AQOHYLZKBQDVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-34(9-12-37-2)17-21-16-19(4-6-23(21)35-10-13-38-14-11-35)24-26(29)33-27(30)25(32-24)20-3-5-22-18(15-20)7-8-31-28(22)36/h3-6,15-16H,7-14,17H2,1-2H3,(H2,30,33)(H,31,36).

What are the key properties of 6-[3-amino-5-fluoro-6-[3-[[2-methoxyethyl(methyl)amino]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?

6-[3-amino-5-fluoro-6-[3-[[2-methoxyethyl(methyl)amino]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 520.61 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-amino-5-fluoro-6-[3-[[2-methoxyethyl(methyl)amino]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).