6-[3-amino-5-fluoro-6-[3-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C28H30F2N6O3 — CID 166092418

About 6-[3-amino-5-fluoro-6-[3-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-5-fluoro-6-[3-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092418) has the molecular formula C28H30F2N6O3 and a molecular weight of 536.58 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-[3-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[3-amino-5-fluoro-6-[3-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166092418
• Molecular Formula: C28H30F2N6O3
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.23
• IUPAC Name: 6-[3-amino-5-fluoro-6-[3-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: COC1CN(Cc2cc(-c3nc(-c4cc(F)c5c(c4)CCNC5=O)c(N)nc3F)ccc2N2CCOCC2)C1
• InChI: InChI=1S/C28H30F2N6O3/c1-38-20-14-35(15-20)13-19-11-17(2-3-22(19)36-6-8-39-9-7-36)24-26(30)34-27(31)25(33-24)18-10-16-4-5-32-28(37)23(16)21(29)12-18/h2-3,10-12,20H,4-9,13-15H2,1H3,(H2,31,34)(H,32,37)
• InChIKey: PJEYWFCSPMXDNK-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	2.62
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-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[3-amino-5-fluoro-6-[3-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166092418) is 6-[3-amino-5-fluoro-6-[3-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[3-amino-5-fluoro-6-[3-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[3-amino-5-fluoro-6-[3-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is COC1CN(Cc2cc(-c3nc(-c4cc(F)c5c(c4)CCNC5=O)c(N)nc3F)ccc2N2CCOCC2)C1.

What is the InChIKey of 6-[3-amino-5-fluoro-6-[3-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is PJEYWFCSPMXDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O3/c1-38-20-14-35(15-20)13-19-11-17(2-3-22(19)36-6-8-39-9-7-36)24-26(30)34-27(31)25(33-24)18-10-16-4-5-32-28(37)23(16)21(29)12-18/h2-3,10-12,20H,4-9,13-15H2,1H3,(H2,31,34)(H,32,37).

What are the key properties of 6-[3-amino-5-fluoro-6-[3-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

6-[3-amino-5-fluoro-6-[3-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 536.58 g/mol, XLogP of 2.62, 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-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).