N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide

C22H22N8O6 — CID 140697655

About N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide

N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide (PubChem CID 140697655) has the molecular formula C22H22N8O6 and a molecular weight of 497.49 g/mol. Its IUPAC name is N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide
• PubChem CID: 140697655
• Molecular Formula: C22H22N8O6
• Molecular Weight: 497.49 g/mol
• Exact Mass: 497.19
• IUPAC Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide
• SMILES: [2H]C([2H])([2H])Oc1cc(-n2ccc(N3CCO[C@](C)(C(O)C(=O)Nc4ccc5c(N)noc5c4)C3=O)n2)cnn1
• InChI: InChI=1S/C22H22N8O6/c1-22(18(31)20(32)25-12-3-4-14-15(9-12)36-28-19(14)23)21(33)29(7-8-35-22)16-5-6-30(27-16)13-10-17(34-2)26-24-11-13/h3-6,9-11,18,31H,7-8H2,1-2H3,(H2,23,28)(H,25,32)/t18?,22-/m1/s1/i2D3
• InChIKey: FXSOPXNZWLTVPQ-GTUGOUDTSA-N
• XLogP: 0.52
• TPSA: 183.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.49
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide?

The IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide (CID 140697655) is N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide.

What is the SMILES notation for N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide?

The canonical SMILES for N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide is [2H]C([2H])([2H])Oc1cc(-n2ccc(N3CCO[C@](C)(C(O)C(=O)Nc4ccc5c(N)noc5c4)C3=O)n2)cnn1.

What is the InChIKey of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide?

The InChIKey is FXSOPXNZWLTVPQ-GTUGOUDTSA-N. The full InChI is InChI=1S/C22H22N8O6/c1-22(18(31)20(32)25-12-3-4-14-15(9-12)36-28-19(14)23)21(33)29(7-8-35-22)16-5-6-30(27-16)13-10-17(34-2)26-24-11-13/h3-6,9-11,18,31H,7-8H2,1-2H3,(H2,23,28)(H,25,32)/t18?,22-/m1/s1/i2D3.

What are the key properties of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide?

N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide has a molecular weight of 497.49 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide is sourced from PubChem (CID 140697655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).