2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide

C25H28BrN3O4 — CID 92715213

About 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide

2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide (PubChem CID 92715213) has the molecular formula C25H28BrN3O4 and a molecular weight of 514.42 g/mol. Its IUPAC name is 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide
• PubChem CID: 92715213
• Molecular Formula: C25H28BrN3O4
• Molecular Weight: 514.42 g/mol
• Exact Mass: 513.13
• IUPAC Name: 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide
• SMILES: CCN1CCC[C@@H]1CNC(=O)CN1C(=O)/C(=C\c2ccc(OC)c(Br)c2)Oc2ccccc21
• InChI: InChI=1S/C25H28BrN3O4/c1-3-28-12-6-7-18(28)15-27-24(30)16-29-20-8-4-5-9-22(20)33-23(25(29)31)14-17-10-11-21(32-2)19(26)13-17/h4-5,8-11,13-14,18H,3,6-7,12,15-16H2,1-2H3,(H,27,30)/b23-14+/t18-/m1/s1
• InChIKey: PGTQAPKTHDTIAA-UEIZDATPSA-N
• XLogP: 3.82
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide?

The IUPAC name of 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide (CID 92715213) is 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide?

The canonical SMILES for 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide is CCN1CCC[C@@H]1CNC(=O)CN1C(=O)/C(=C\c2ccc(OC)c(Br)c2)Oc2ccccc21.

What is the InChIKey of 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide?

The InChIKey is PGTQAPKTHDTIAA-UEIZDATPSA-N. The full InChI is InChI=1S/C25H28BrN3O4/c1-3-28-12-6-7-18(28)15-27-24(30)16-29-20-8-4-5-9-22(20)33-23(25(29)31)14-17-10-11-21(32-2)19(26)13-17/h4-5,8-11,13-14,18H,3,6-7,12,15-16H2,1-2H3,(H,27,30)/b23-14+/t18-/m1/s1.

What are the key properties of 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide?

2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide has a molecular weight of 514.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 92715213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).