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

C26H24FN3O5 — CID 42846882

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

4-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 42846882) has the molecular formula C26H24FN3O5 and a molecular weight of 477.49 g/mol. Its IUPAC name is 4-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: 4-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide
• PubChem CID: 42846882
• Molecular Formula: C26H24FN3O5
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.17
• IUPAC Name: 4-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide
• SMILES: O=C(CCCN1C(=O)COc2ccc(C(=O)COc3cccc(F)c3)cc21)NCc1ccccn1
• InChI: InChI=1S/C26H24FN3O5/c27-19-5-3-7-21(14-19)34-16-23(31)18-9-10-24-22(13-18)30(26(33)17-35-24)12-4-8-25(32)29-15-20-6-1-2-11-28-20/h1-3,5-7,9-11,13-14H,4,8,12,15-17H2,(H,29,32)
• InChIKey: IFWVIKPNZLJKRF-UHFFFAOYSA-N
• XLogP: 3.30
• 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	477.49
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide (CID 42846882) is 4-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide.

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

The canonical SMILES for 4-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide is O=C(CCCN1C(=O)COc2ccc(C(=O)COc3cccc(F)c3)cc21)NCc1ccccn1.

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

The InChIKey is IFWVIKPNZLJKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5/c27-19-5-3-7-21(14-19)34-16-23(31)18-9-10-24-22(13-18)30(26(33)17-35-24)12-4-8-25(32)29-15-20-6-1-2-11-28-20/h1-3,5-7,9-11,13-14H,4,8,12,15-17H2,(H,29,32).

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

4-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 477.49 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 42846882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).