6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C29H32F2N6O3 — CID 166092537

About 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092537) has the molecular formula C29H32F2N6O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166092537
• Molecular Formula: C29H32F2N6O3
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.25
• IUPAC Name: 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CO[C@@H]1CCN(Cc2cc(-c3nc(-c4cc5c(cc4F)C(=O)NCC5)c(N)nc3F)ccc2N2CCOCC2)C1
• InChI: InChI=1S/C29H32F2N6O3/c1-39-20-5-7-36(16-20)15-19-12-18(2-3-24(19)37-8-10-40-11-9-37)25-27(31)35-28(32)26(34-25)22-13-17-4-6-33-29(38)21(17)14-23(22)30/h2-3,12-14,20H,4-11,15-16H2,1H3,(H2,32,35)(H,33,38)/t20-/m1/s1
• InChIKey: KJOOOXSBSSJWRT-HXUWFJFHSA-N
• XLogP: 3.01
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	3.01
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-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166092537) is 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is CO[C@@H]1CCN(Cc2cc(-c3nc(-c4cc5c(cc4F)C(=O)NCC5)c(N)nc3F)ccc2N2CCOCC2)C1.

What is the InChIKey of 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is KJOOOXSBSSJWRT-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H32F2N6O3/c1-39-20-5-7-36(16-20)15-19-12-18(2-3-24(19)37-8-10-40-11-9-37)25-27(31)35-28(32)26(34-25)22-13-17-4-6-33-29(38)21(17)14-23(22)30/h2-3,12-14,20H,4-11,15-16H2,1H3,(H2,32,35)(H,33,38)/t20-/m1/s1.

What are the key properties of 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 550.61 g/mol, XLogP of 3.01, 6 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-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).