7-(4-benzyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-oxido-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one

C54H57N9O9 — CID 158469963

About 7-(4-benzyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-oxido-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one

7-(4-benzyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-oxido-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 158469963) has the molecular formula C54H57N9O9 and a molecular weight of 976.10 g/mol. Its IUPAC name is 7-(4-benzyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-oxido-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 7-(4-benzyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-oxido-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one
• PubChem CID: 158469963
• Molecular Formula: C54H57N9O9
• Molecular Weight: 976.10 g/mol
• Exact Mass: 975.43
• IUPAC Name: 7-(4-benzyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-oxido-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one
• SMILES: C[N+]1([O-])CCN(c2cccc3[nH]c(=O)oc23)CC1.O=c1[nH]c2cccc(N3CC[N+]([O-])(Cc4cccc(-c5ccccc5)c4)CC3)c2o1.O=c1[nH]c2cccc(N3CC[N+]([O-])(Cc4ccccc4)CC3)c2o1
• InChI: InChI=1S/C24H23N3O3.C18H19N3O3.C12H15N3O3/c28-24-25-21-10-5-11-22(23(21)30-24)26-12-14-27(29,15-13-26)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19;22-18-19-15-7-4-8-16(17(15)24-18)20-9-11-21(23,12-10-20)13-14-5-2-1-3-6-14;1-15(17)7-5-14(6-8-15)10-4-2-3-9-11(10)18-12(16)13-9/h1-11,16H,12-15,17H2,(H,25,28);1-8H,9-13H2,(H,19,22);2-4H,5-8H2,1H3,(H,13,16)
• InChIKey: HGFRELQCZDSCMK-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 216.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.10
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-benzyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-oxido-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one?

The IUPAC name of 7-(4-benzyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-oxido-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one (CID 158469963) is 7-(4-benzyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-oxido-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 7-(4-benzyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-oxido-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 7-(4-benzyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-oxido-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one is C[N+]1([O-])CCN(c2cccc3[nH]c(=O)oc23)CC1.O=c1[nH]c2cccc(N3CC[N+]([O-])(Cc4cccc(-c5ccccc5)c4)CC3)c2o1.O=c1[nH]c2cccc(N3CC[N+]([O-])(Cc4ccccc4)CC3)c2o1.

What is the InChIKey of 7-(4-benzyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-oxido-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one?

The InChIKey is HGFRELQCZDSCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3.C18H19N3O3.C12H15N3O3/c28-24-25-21-10-5-11-22(23(21)30-24)26-12-14-27(29,15-13-26)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19;22-18-19-15-7-4-8-16(17(15)24-18)20-9-11-21(23,12-10-20)13-14-5-2-1-3-6-14;1-15(17)7-5-14(6-8-15)10-4-2-3-9-11(10)18-12(16)13-9/h1-11,16H,12-15,17H2,(H,25,28);1-8H,9-13H2,(H,19,22);2-4H,5-8H2,1H3,(H,13,16).

What are the key properties of 7-(4-benzyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-oxido-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one?

7-(4-benzyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-oxido-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 976.10 g/mol, XLogP of 7.46, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-benzyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-oxido-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 158469963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).