1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid

C12H16N2O3 — CID 82389245

IUPAC1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid
SMILESCc1cc(=O)n2c(c1C(=O)O)N(C)CCCC2
InChIInChI=1S/C12H16N2O3/c1-8-7-9(15)14-6-4-3-5-13(2)11(14)10(8)12(16)17/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyKQFIGFTYNOUJOQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.08
Rot. Bonds1

About 1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid

1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid (PubChem CID 82389245) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid.

Molecular Properties

Compound Name1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid
PubChem CID82389245
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid
SMILESCc1cc(=O)n2c(c1C(=O)O)N(C)CCCC2
InChIInChI=1S/C12H16N2O3/c1-8-7-9(15)14-6-4-3-5-13(2)11(14)10(8)12(16)17/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyKQFIGFTYNOUJOQ-UHFFFAOYSA-N
XLogP1.08
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-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 1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid?
The IUPAC name of 1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid (CID 82389245) is 1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid.
What is the SMILES notation for 1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid?
The canonical SMILES for 1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid is Cc1cc(=O)n2c(c1C(=O)O)N(C)CCCC2.
What is the InChIKey of 1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid?
The InChIKey is KQFIGFTYNOUJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-7-9(15)14-6-4-3-5-13(2)11(14)10(8)12(16)17/h7H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid?
1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepine-10-carboxylic acid is sourced from PubChem (CID 82389245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).