2-[(4-phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione

C22H19N3O3 — CID 127027300

IUPAC2-[(4-phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione
SMILESO=C1C(=O)c2nc(CN3CCN(c4ccccc4)CC3)oc2-c2ccccc21
InChIInChI=1S/C22H19N3O3/c26-20-16-8-4-5-9-17(16)22-19(21(20)27)23-18(28-22)14-24-10-12-25(13-11-24)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyWDHIJGIXBORUJQ-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.04
Rot. Bonds3

About 2-[(4-phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione

2-[(4-phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione (PubChem CID 127027300) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[(4-phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione.

Molecular Properties

Compound Name2-[(4-phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione
PubChem CID127027300
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name2-[(4-phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione
SMILESO=C1C(=O)c2nc(CN3CCN(c4ccccc4)CC3)oc2-c2ccccc21
InChIInChI=1S/C22H19N3O3/c26-20-16-8-4-5-9-17(16)22-19(21(20)27)23-18(28-22)14-24-10-12-25(13-11-24)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyWDHIJGIXBORUJQ-UHFFFAOYSA-N
XLogP3.04
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione?
The IUPAC name of 2-[(4-phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione (CID 127027300) is 2-[(4-phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione.
What is the SMILES notation for 2-[(4-phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione?
The canonical SMILES for 2-[(4-phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione is O=C1C(=O)c2nc(CN3CCN(c4ccccc4)CC3)oc2-c2ccccc21.
What is the InChIKey of 2-[(4-phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione?
The InChIKey is WDHIJGIXBORUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c26-20-16-8-4-5-9-17(16)22-19(21(20)27)23-18(28-22)14-24-10-12-25(13-11-24)15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of 2-[(4-phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione?
2-[(4-phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione has a molecular weight of 373.41 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylpiperazin-1-yl)methyl]benzo[g][1,3]benzoxazole-4,5-dione is sourced from PubChem (CID 127027300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).