2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide

C21H21BrFN3O4 — CID 55687904

About 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide (PubChem CID 55687904) has the molecular formula C21H21BrFN3O4 and a molecular weight of 478.32 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
• PubChem CID: 55687904
• Molecular Formula: C21H21BrFN3O4
• Molecular Weight: 478.32 g/mol
• Exact Mass: 477.07
• IUPAC Name: 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
• SMILES: CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1C(=O)COc2cc(Br)ccc21
• InChI: InChI=1S/C21H21BrFN3O4/c1-2-25(11-19(27)24-10-14-3-6-16(23)7-4-14)20(28)12-26-17-8-5-15(22)9-18(17)30-13-21(26)29/h3-9H,2,10-13H2,1H3,(H,24,27)
• InChIKey: XRSRJQJEAAJCDI-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.32
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide?

The IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide (CID 55687904) is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide.

What is the SMILES notation for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide?

The canonical SMILES for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide is CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1C(=O)COc2cc(Br)ccc21.

What is the InChIKey of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide?

The InChIKey is XRSRJQJEAAJCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O4/c1-2-25(11-19(27)24-10-14-3-6-16(23)7-4-14)20(28)12-26-17-8-5-15(22)9-18(17)30-13-21(26)29/h3-9H,2,10-13H2,1H3,(H,24,27).

What are the key properties of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide?

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide has a molecular weight of 478.32 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide is sourced from PubChem (CID 55687904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).