4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid

C14H17BrN2O3 — CID 166656181

IUPAC4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
SMILESCC1(C(=O)O)Cc2ccc(Br)cc2N2CCOCC21N
InChIInChI=1S/C14H17BrN2O3/c1-13(12(18)19)7-9-2-3-10(15)6-11(9)17-4-5-20-8-14(13,17)16/h2-3,6H,4-5,7-8,16H2,1H3,(H,18,19)
InChIKeyUUAMGJYYICYISF-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.59
Rot. Bonds1

About 4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid

4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid (PubChem CID 166656181) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid.

Molecular Properties

Compound Name4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
PubChem CID166656181
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
SMILESCC1(C(=O)O)Cc2ccc(Br)cc2N2CCOCC21N
InChIInChI=1S/C14H17BrN2O3/c1-13(12(18)19)7-9-2-3-10(15)6-11(9)17-4-5-20-8-14(13,17)16/h2-3,6H,4-5,7-8,16H2,1H3,(H,18,19)
InChIKeyUUAMGJYYICYISF-UHFFFAOYSA-N
XLogP1.59
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid 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 4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid?
The IUPAC name of 4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid (CID 166656181) is 4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid.
What is the SMILES notation for 4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid?
The canonical SMILES for 4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid is CC1(C(=O)O)Cc2ccc(Br)cc2N2CCOCC21N.
What is the InChIKey of 4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid?
The InChIKey is UUAMGJYYICYISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-13(12(18)19)7-9-2-3-10(15)6-11(9)17-4-5-20-8-14(13,17)16/h2-3,6H,4-5,7-8,16H2,1H3,(H,18,19).
What are the key properties of 4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid?
4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-amino-9-bromo-5-methyl-1,2,4,6-tetrahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid is sourced from PubChem (CID 166656181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).