6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one

C20H22FN7O2 — CID 169299776

About 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one

6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one (PubChem CID 169299776) has the molecular formula C20H22FN7O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one.

Molecular Properties

• Compound Name: 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one
• PubChem CID: 169299776
• Molecular Formula: C20H22FN7O2
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.20
• IUPAC Name: 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one
• SMILES: [2H]C([2H])([2H])n1ncc2cc(-c3ncc(N(C)[C@H]4CC5CCC(N5)[C@H]4F)nn3)c(O)cc2c1=O
• InChI: InChI=1S/C20H22FN7O2/c1-27(15-6-11-3-4-14(24-11)18(15)21)17-9-22-19(26-25-17)13-5-10-8-23-28(2)20(30)12(10)7-16(13)29/h5,7-9,11,14-15,18,24,29H,3-4,6H2,1-2H3/t11?,14?,15-,18+/m0/s1/i2D3
• InChIKey: CVALWJVAEVFTNI-GLMUXSODSA-N
• XLogP: 1.16
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one?

The IUPAC name of 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one (CID 169299776) is 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one.

What is the SMILES notation for 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one?

The canonical SMILES for 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one is [2H]C([2H])([2H])n1ncc2cc(-c3ncc(N(C)[C@H]4CC5CCC(N5)[C@H]4F)nn3)c(O)cc2c1=O.

What is the InChIKey of 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one?

The InChIKey is CVALWJVAEVFTNI-GLMUXSODSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-27(15-6-11-3-4-14(24-11)18(15)21)17-9-22-19(26-25-17)13-5-10-8-23-28(2)20(30)12(10)7-16(13)29/h5,7-9,11,14-15,18,24,29H,3-4,6H2,1-2H3/t11?,14?,15-,18+/m0/s1/i2D3.

What are the key properties of 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one?

6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one has a molecular weight of 414.46 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one is sourced from PubChem (CID 169299776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).