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

C12H16BrN3O2 — CID 116990731

IUPAC2-(3-amino-3-methylbutyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC(C)(N)CCC1Oc2ccc(Br)nc2NC1=O
InChIInChI=1S/C12H16BrN3O2/c1-12(2,14)6-5-8-11(17)16-10-7(18-8)3-4-9(13)15-10/h3-4,8H,5-6,14H2,1-2H3,(H,15,16,17)
InChIKeySBOWVKIILVXWNB-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.06
Rot. Bonds3

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

2-(3-amino-3-methylbutyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 116990731) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(3-amino-3-methylbutyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name2-(3-amino-3-methylbutyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID116990731
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name2-(3-amino-3-methylbutyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC(C)(N)CCC1Oc2ccc(Br)nc2NC1=O
InChIInChI=1S/C12H16BrN3O2/c1-12(2,14)6-5-8-11(17)16-10-7(18-8)3-4-9(13)15-10/h3-4,8H,5-6,14H2,1-2H3,(H,15,16,17)
InChIKeySBOWVKIILVXWNB-UHFFFAOYSA-N
XLogP2.06
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-amino-3-methylbutyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-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 2-(3-amino-3-methylbutyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 2-(3-amino-3-methylbutyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 116990731) is 2-(3-amino-3-methylbutyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 2-(3-amino-3-methylbutyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 2-(3-amino-3-methylbutyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one is CC(C)(N)CCC1Oc2ccc(Br)nc2NC1=O.
What is the InChIKey of 2-(3-amino-3-methylbutyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is SBOWVKIILVXWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-12(2,14)6-5-8-11(17)16-10-7(18-8)3-4-9(13)15-10/h3-4,8H,5-6,14H2,1-2H3,(H,15,16,17).
What are the key properties of 2-(3-amino-3-methylbutyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one?
2-(3-amino-3-methylbutyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 314.18 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-methylbutyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 116990731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).