2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide

C25H22FN3O5 — CID 46155152

About 2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 46155152) has the molecular formula C25H22FN3O5 and a molecular weight of 463.47 g/mol. Its IUPAC name is 2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
• PubChem CID: 46155152
• Molecular Formula: C25H22FN3O5
• Molecular Weight: 463.47 g/mol
• Exact Mass: 463.15
• IUPAC Name: 2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
• SMILES: Cc1cc(F)ccc1OCC(=O)c1ccc2c(c1)N(CC(=O)NCc1ccncc1)C(=O)CO2
• InChI: InChI=1S/C25H22FN3O5/c1-16-10-19(26)3-5-22(16)33-14-21(30)18-2-4-23-20(11-18)29(25(32)15-34-23)13-24(31)28-12-17-6-8-27-9-7-17/h2-11H,12-15H2,1H3,(H,28,31)
• InChIKey: UHNOEFSYAPZOJP-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.47
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide?

The IUPAC name of 2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 46155152) is 2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide.

What is the SMILES notation for 2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide?

The canonical SMILES for 2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide is Cc1cc(F)ccc1OCC(=O)c1ccc2c(c1)N(CC(=O)NCc1ccncc1)C(=O)CO2.

What is the InChIKey of 2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide?

The InChIKey is UHNOEFSYAPZOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5/c1-16-10-19(26)3-5-22(16)33-14-21(30)18-2-4-23-20(11-18)29(25(32)15-34-23)13-24(31)28-12-17-6-8-27-9-7-17/h2-11H,12-15H2,1H3,(H,28,31).

What are the key properties of 2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide?

2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 463.47 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 46155152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).