N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(2-methoxypyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide

C22H21FN8O6 — CID 118496464

About N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(2-methoxypyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide

N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(2-methoxypyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide (PubChem CID 118496464) has the molecular formula C22H21FN8O6 and a molecular weight of 512.46 g/mol. Its IUPAC name is N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(2-methoxypyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(2-methoxypyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide
• PubChem CID: 118496464
• Molecular Formula: C22H21FN8O6
• Molecular Weight: 512.46 g/mol
• Exact Mass: 512.16
• IUPAC Name: N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(2-methoxypyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide
• SMILES: COc1nccc(-n2ccc(N3CCOC(C(C)(O)C(=O)Nc4cc(F)c5c(N)noc5c4)C3=O)n2)n1
• InChI: InChI=1S/C22H21FN8O6/c1-22(34,20(33)26-11-9-12(23)16-13(10-11)37-29-18(16)24)17-19(32)30(7-8-36-17)15-4-6-31(28-15)14-3-5-25-21(27-14)35-2/h3-6,9-10,17,34H,7-8H2,1-2H3,(H2,24,29)(H,26,33)
• InChIKey: ICJNUFJOKJDMLQ-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 183.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(2-methoxypyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide?

The IUPAC name of N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(2-methoxypyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide (CID 118496464) is N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(2-methoxypyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide.

What is the SMILES notation for N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(2-methoxypyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide?

The canonical SMILES for N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(2-methoxypyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide is COc1nccc(-n2ccc(N3CCOC(C(C)(O)C(=O)Nc4cc(F)c5c(N)noc5c4)C3=O)n2)n1.

What is the InChIKey of N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(2-methoxypyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide?

The InChIKey is ICJNUFJOKJDMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O6/c1-22(34,20(33)26-11-9-12(23)16-13(10-11)37-29-18(16)24)17-19(32)30(7-8-36-17)15-4-6-31(28-15)14-3-5-25-21(27-14)35-2/h3-6,9-10,17,34H,7-8H2,1-2H3,(H2,24,29)(H,26,33).

What are the key properties of N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(2-methoxypyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide?

N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(2-methoxypyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide has a molecular weight of 512.46 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[4-[1-(2-methoxypyrimidin-4-yl)pyrazol-3-yl]-3-oxomorpholin-2-yl]propanamide is sourced from PubChem (CID 118496464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).