6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one

C12H15BrN4O2 — CID 116990795

IUPAC6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCN1CCNC(C2Oc3ccc(Br)nc3NC2=O)C1
InChIInChI=1S/C12H15BrN4O2/c1-17-5-4-14-7(6-17)10-12(18)16-11-8(19-10)2-3-9(13)15-11/h2-3,7,10,14H,4-6H2,1H3,(H,15,16,18)
InChIKeyOLWNAAMLPZWQBE-UHFFFAOYSA-N
MW327.18 g/mol
LogP0.45
Rot. Bonds1

About 6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 116990795) has the molecular formula C12H15BrN4O2 and a molecular weight of 327.18 g/mol. Its IUPAC name is 6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID116990795
Molecular FormulaC12H15BrN4O2
Molecular Weight327.18 g/mol
Exact Mass326.04
IUPAC Name6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCN1CCNC(C2Oc3ccc(Br)nc3NC2=O)C1
InChIInChI=1S/C12H15BrN4O2/c1-17-5-4-14-7(6-17)10-12(18)16-11-8(19-10)2-3-9(13)15-11/h2-3,7,10,14H,4-6H2,1H3,(H,15,16,18)
InChIKeyOLWNAAMLPZWQBE-UHFFFAOYSA-N
XLogP0.45
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 116990795) is 6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one is CN1CCNC(C2Oc3ccc(Br)nc3NC2=O)C1.
What is the InChIKey of 6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is OLWNAAMLPZWQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2/c1-17-5-4-14-7(6-17)10-12(18)16-11-8(19-10)2-3-9(13)15-11/h2-3,7,10,14H,4-6H2,1H3,(H,15,16,18).
What are the key properties of 6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 327.18 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 116990795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).