3-bromo-4-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide

C₁₇H₁₅BrN₂O₄ — CID 110630325

About 3-bromo-4-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide

3-bromo-4-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide (PubChem CID 110630325) has the molecular formula C₁₇H₁₅BrN₂O₄ and a molecular weight of 391.22 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide.

Molecular Properties

• Compound Name: 3-bromo-4-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide
• PubChem CID: 110630325
• Molecular Formula: C₁₇H₁₅BrN₂O₄
• Molecular Weight: 391.22 g/mol
• Exact Mass: 390.02
• IUPAC Name: 3-bromo-4-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide
• SMILES: COc1ccc(C(=O)Nc2cccc3c2OCC(=O)N3C)cc1Br
• InChI: InChI=1S/C17H15BrN2O4/c1-20-13-5-3-4-12(16(13)24-9-15(20)21)19-17(22)10-6-7-14(23-2)11(18)8-10/h3-8H,9H2,1-2H3,(H,19,22)
• InChIKey: NXNUDYKKWREIED-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.22
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide?

The IUPAC name of 3-bromo-4-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide (CID 110630325) is 3-bromo-4-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide.

What is the SMILES notation for 3-bromo-4-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide?

The canonical SMILES for 3-bromo-4-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide is COc1ccc(C(=O)Nc2cccc3c2OCC(=O)N3C)cc1Br.

What is the InChIKey of 3-bromo-4-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide?

The InChIKey is NXNUDYKKWREIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-20-13-5-3-4-12(16(13)24-9-15(20)21)19-17(22)10-6-7-14(23-2)11(18)8-10/h3-8H,9H2,1-2H3,(H,19,22).

What are the key properties of 3-bromo-4-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide?

3-bromo-4-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide has a molecular weight of 391.22 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide is sourced from PubChem (CID 110630325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 110630325 — identifiers, structure, computed properties (public domain)

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