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

C27H27N3O5 — CID 42846857

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

4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 42846857) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: 4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide
• PubChem CID: 42846857
• Molecular Formula: C27H27N3O5
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.20
• IUPAC Name: 4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide
• SMILES: Cc1ccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NCc2ccccn2)C(=O)CO3)cc1
• InChI: InChI=1S/C27H27N3O5/c1-19-7-10-22(11-8-19)34-17-24(31)20-9-12-25-23(15-20)30(27(33)18-35-25)14-4-6-26(32)29-16-21-5-2-3-13-28-21/h2-3,5,7-13,15H,4,6,14,16-18H2,1H3,(H,29,32)
• InChIKey: RNCUYSNJLVXWAS-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide (CID 42846857) is 4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide.

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

The canonical SMILES for 4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide is Cc1ccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NCc2ccccn2)C(=O)CO3)cc1.

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

The InChIKey is RNCUYSNJLVXWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-19-7-10-22(11-8-19)34-17-24(31)20-9-12-25-23(15-20)30(27(33)18-35-25)14-4-6-26(32)29-16-21-5-2-3-13-28-21/h2-3,5,7-13,15H,4,6,14,16-18H2,1H3,(H,29,32).

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

4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 473.53 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 42846857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).