3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylic acid

C12H14BrNO3 — CID 15924903

IUPAC3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylic acid
SMILESCc1c(Br)c(=O)c(C(=O)O)c2n1CCCCC2
InChIInChI=1S/C12H14BrNO3/c1-7-10(13)11(15)9(12(16)17)8-5-3-2-4-6-14(7)8/h2-6H2,1H3,(H,16,17)
InChIKeyWDMSOXIEZNAWBD-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.34
Rot. Bonds1

About 3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylic acid

3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylic acid (PubChem CID 15924903) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylic acid
PubChem CID15924903
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylic acid
SMILESCc1c(Br)c(=O)c(C(=O)O)c2n1CCCCC2
InChIInChI=1S/C12H14BrNO3/c1-7-10(13)11(15)9(12(16)17)8-5-3-2-4-6-14(7)8/h2-6H2,1H3,(H,16,17)
InChIKeyWDMSOXIEZNAWBD-UHFFFAOYSA-N
XLogP2.34
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-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 3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylic acid?
The IUPAC name of 3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylic acid (CID 15924903) is 3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylic acid.
What is the SMILES notation for 3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylic acid?
The canonical SMILES for 3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylic acid is Cc1c(Br)c(=O)c(C(=O)O)c2n1CCCCC2.
What is the InChIKey of 3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylic acid?
The InChIKey is WDMSOXIEZNAWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-7-10(13)11(15)9(12(16)17)8-5-3-2-4-6-14(7)8/h2-6H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylic acid?
3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylic acid has a molecular weight of 300.15 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylic acid is sourced from PubChem (CID 15924903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).