8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one

C13H16FN3O2 — CID 82233244

IUPAC8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2c(F)cc(N3CCNCC3)cc21
InChIInChI=1S/C13H16FN3O2/c1-16-11-7-9(17-4-2-15-3-5-17)6-10(14)13(11)19-8-12(16)18/h6-7,15H,2-5,8H2,1H3
InChIKeyZXXAWNMRHYOKMK-UHFFFAOYSA-N
MW265.29 g/mol
LogP0.59
Rot. Bonds1

About 8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one

8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one (PubChem CID 82233244) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one
PubChem CID82233244
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2c(F)cc(N3CCNCC3)cc21
InChIInChI=1S/C13H16FN3O2/c1-16-11-7-9(17-4-2-15-3-5-17)6-10(14)13(11)19-8-12(16)18/h6-7,15H,2-5,8H2,1H3
InChIKeyZXXAWNMRHYOKMK-UHFFFAOYSA-N
XLogP0.59
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-fluoro-4-methyl-6-piperazin-1-yl-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 8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one?
The IUPAC name of 8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one (CID 82233244) is 8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one is CN1C(=O)COc2c(F)cc(N3CCNCC3)cc21.
What is the InChIKey of 8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one?
The InChIKey is ZXXAWNMRHYOKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-16-11-7-9(17-4-2-15-3-5-17)6-10(14)13(11)19-8-12(16)18/h6-7,15H,2-5,8H2,1H3.
What are the key properties of 8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one?
8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one has a molecular weight of 265.29 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82233244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).