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

C25H22FN3O5 — CID 46034756

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

2-[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 46034756) has the molecular formula C25H22FN3O5 and a molecular weight of 463.47 g/mol. Its IUPAC name is 2-[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 46034756
• Molecular Formula: C25H22FN3O5
• Molecular Weight: 463.47 g/mol
• Exact Mass: 463.15
• IUPAC Name: 2-[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
• SMILES: CC(C(=O)NCc1ccccn1)N1C(=O)COc2ccc(C(=O)COc3ccccc3F)cc21
• InChI: InChI=1S/C25H22FN3O5/c1-16(25(32)28-13-18-6-4-5-11-27-18)29-20-12-17(9-10-23(20)34-15-24(29)31)21(30)14-33-22-8-3-2-7-19(22)26/h2-12,16H,13-15H2,1H3,(H,28,32)
• InChIKey: MTBGIERWZVHCAS-UHFFFAOYSA-N
• XLogP: 2.91
• 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	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide (CID 46034756) is 2-[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide.

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

The canonical SMILES for 2-[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide is CC(C(=O)NCc1ccccn1)N1C(=O)COc2ccc(C(=O)COc3ccccc3F)cc21.

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

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

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

2-[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 463.47 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 46034756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).