(2S)-2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide

C26H25N3O6 — CID 93319543

About (2S)-2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide

(2S)-2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 93319543) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is (2S)-2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 93319543
• Molecular Formula: C26H25N3O6
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.17
• IUPAC Name: (2S)-2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
• SMILES: COc1ccccc1OCC(=O)c1ccc2c(c1)N([C@@H](C)C(=O)NCc1ccccn1)C(=O)CO2
• InChI: InChI=1S/C26H25N3O6/c1-17(26(32)28-14-19-7-5-6-12-27-19)29-20-13-18(10-11-22(20)35-16-25(29)31)21(30)15-34-24-9-4-3-8-23(24)33-2/h3-13,17H,14-16H2,1-2H3,(H,28,32)/t17-/m0/s1
• InChIKey: XDJRSRLGAPCSAI-KRWDZBQOSA-N
• XLogP: 2.78
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide (CID 93319543) is (2S)-2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide.

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

The canonical SMILES for (2S)-2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide is COc1ccccc1OCC(=O)c1ccc2c(c1)N([C@@H](C)C(=O)NCc1ccccn1)C(=O)CO2.

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

The InChIKey is XDJRSRLGAPCSAI-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-17(26(32)28-14-19-7-5-6-12-27-19)29-20-13-18(10-11-22(20)35-16-25(29)31)21(30)15-34-24-9-4-3-8-23(24)33-2/h3-13,17H,14-16H2,1-2H3,(H,28,32)/t17-/m0/s1.

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

(2S)-2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 475.50 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 93319543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).