4-fluoro-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

C20H21F2N7O2 — CID 169299909

About 4-fluoro-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

4-fluoro-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 169299909) has the molecular formula C20H21F2N7O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-fluoro-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: 4-fluoro-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: 169299909
• Molecular Formula: C20H21F2N7O2
• Molecular Weight: 432.45 g/mol
• Exact Mass: 432.19
• IUPAC Name: 4-fluoro-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])n1nc(F)c2cc(-c3ncc(N(C)[C@H]4CC5CCC(N5)[C@H]4F)nn3)c(O)cc2c1=O
• InChI: InChI=1S/C20H21F2N7O2/c1-28(14-5-9-3-4-13(24-9)17(14)21)16-8-23-19(26-25-16)12-6-10-11(7-15(12)30)20(31)29(2)27-18(10)22/h6-9,13-14,17,24,30H,3-5H2,1-2H3/t9?,13?,14-,17+/m0/s1/i2D3
• InChIKey: YGJLUYIUOUTYFV-OBLDQCRTSA-N
• XLogP: 1.30
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-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 4-fluoro-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 169299909) is 4-fluoro-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 4-fluoro-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 4-fluoro-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])n1nc(F)c2cc(-c3ncc(N(C)[C@H]4CC5CCC(N5)[C@H]4F)nn3)c(O)cc2c1=O.

What is the InChIKey of 4-fluoro-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 YGJLUYIUOUTYFV-OBLDQCRTSA-N. The full InChI is InChI=1S/C20H21F2N7O2/c1-28(14-5-9-3-4-13(24-9)17(14)21)16-8-23-19(26-25-16)12-6-10-11(7-15(12)30)20(31)29(2)27-18(10)22/h6-9,13-14,17,24,30H,3-5H2,1-2H3/t9?,13?,14-,17+/m0/s1/i2D3.

What are the key properties of 4-fluoro-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?

4-fluoro-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 432.45 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-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 169299909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).