3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid

C13H14N2O4 — CID 66248806

IUPAC3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid
SMILESCC12COCC1Nc1ccc(C(=O)O)cc1NC2=O
InChIInChI=1S/C13H14N2O4/c1-13-6-19-5-10(13)14-8-3-2-7(11(16)17)4-9(8)15-12(13)18/h2-4,10,14H,5-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyLXSVUMUJNDCYHY-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.15
Rot. Bonds1

About 3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid

3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid (PubChem CID 66248806) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid.

Molecular Properties

Compound Name3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid
PubChem CID66248806
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid
SMILESCC12COCC1Nc1ccc(C(=O)O)cc1NC2=O
InChIInChI=1S/C13H14N2O4/c1-13-6-19-5-10(13)14-8-3-2-7(11(16)17)4-9(8)15-12(13)18/h2-4,10,14H,5-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyLXSVUMUJNDCYHY-UHFFFAOYSA-N
XLogP1.15
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-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 3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid?
The IUPAC name of 3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid (CID 66248806) is 3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid.
What is the SMILES notation for 3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid?
The canonical SMILES for 3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid is CC12COCC1Nc1ccc(C(=O)O)cc1NC2=O.
What is the InChIKey of 3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid?
The InChIKey is LXSVUMUJNDCYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-13-6-19-5-10(13)14-8-3-2-7(11(16)17)4-9(8)15-12(13)18/h2-4,10,14H,5-6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid?
3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.15, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid is sourced from PubChem (CID 66248806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).