4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one

C28H26BrN3O3 — CID 3400945

About 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one

4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one (PubChem CID 3400945) has the molecular formula C28H26BrN3O3 and a molecular weight of 532.44 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one
• PubChem CID: 3400945
• Molecular Formula: C28H26BrN3O3
• Molecular Weight: 532.44 g/mol
• Exact Mass: 531.12
• IUPAC Name: 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one
• SMILES: O=C(CN1C(=O)C(=Cc2ccccc2Br)Oc2ccccc21)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C28H26BrN3O3/c29-23-11-5-4-10-22(23)18-26-28(34)32(24-12-6-7-13-25(24)35-26)20-27(33)31-16-14-30(15-17-31)19-21-8-2-1-3-9-21/h1-13,18H,14-17,19-20H2
• InChIKey: CPUVXUFJLIYTED-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one?

The IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one (CID 3400945) is 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one.

What is the SMILES notation for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one?

The canonical SMILES for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one is O=C(CN1C(=O)C(=Cc2ccccc2Br)Oc2ccccc21)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one?

The InChIKey is CPUVXUFJLIYTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O3/c29-23-11-5-4-10-22(23)18-26-28(34)32(24-12-6-7-13-25(24)35-26)20-27(33)31-16-14-30(15-17-31)19-21-8-2-1-3-9-21/h1-13,18H,14-17,19-20H2.

What are the key properties of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one?

4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one has a molecular weight of 532.44 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one is sourced from PubChem (CID 3400945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).