6-piperazin-1-yl-4H-1,4-benzoxazin-3-one

C12H15N3O2 — CID 22326731

IUPAC6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(N3CCNCC3)cc2N1
InChIInChI=1S/C12H15N3O2/c16-12-8-17-11-2-1-9(7-10(11)14-12)15-5-3-13-4-6-15/h1-2,7,13H,3-6,8H2,(H,14,16)
InChIKeyXIQCYUGESSRJDQ-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.43
Rot. Bonds1

About 6-piperazin-1-yl-4H-1,4-benzoxazin-3-one

6-piperazin-1-yl-4H-1,4-benzoxazin-3-one (PubChem CID 22326731) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 6-piperazin-1-yl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
PubChem CID22326731
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(N3CCNCC3)cc2N1
InChIInChI=1S/C12H15N3O2/c16-12-8-17-11-2-1-9(7-10(11)14-12)15-5-3-13-4-6-15/h1-2,7,13H,3-6,8H2,(H,14,16)
InChIKeyXIQCYUGESSRJDQ-UHFFFAOYSA-N
XLogP0.43
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-piperazin-1-yl-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-piperazin-1-yl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-piperazin-1-yl-4H-1,4-benzoxazin-3-one (CID 22326731) is 6-piperazin-1-yl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-piperazin-1-yl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-piperazin-1-yl-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(N3CCNCC3)cc2N1.
What is the InChIKey of 6-piperazin-1-yl-4H-1,4-benzoxazin-3-one?
The InChIKey is XIQCYUGESSRJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c16-12-8-17-11-2-1-9(7-10(11)14-12)15-5-3-13-4-6-15/h1-2,7,13H,3-6,8H2,(H,14,16).
What are the key properties of 6-piperazin-1-yl-4H-1,4-benzoxazin-3-one?
6-piperazin-1-yl-4H-1,4-benzoxazin-3-one has a molecular weight of 233.27 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperazin-1-yl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22326731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).