12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid

C14H14N2O3 — CID 2394058

IUPAC12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C14H14N2O3/c17-13-10-6-5-9(14(18)19)8-11(10)15-12-4-2-1-3-7-16(12)13/h5-6,8H,1-4,7H2,(H,18,19)
InChIKeyQBMVXMQGHLNPHJ-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.82
Rot. Bonds1

About 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid

12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid (PubChem CID 2394058) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid.

Molecular Properties

Compound Name12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid
PubChem CID2394058
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C14H14N2O3/c17-13-10-6-5-9(14(18)19)8-11(10)15-12-4-2-1-3-7-16(12)13/h5-6,8H,1-4,7H2,(H,18,19)
InChIKeyQBMVXMQGHLNPHJ-UHFFFAOYSA-N
XLogP1.82
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-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 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid?
The IUPAC name of 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid (CID 2394058) is 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid.
What is the SMILES notation for 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid?
The canonical SMILES for 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid is O=C(O)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid?
The InChIKey is QBMVXMQGHLNPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c17-13-10-6-5-9(14(18)19)8-11(10)15-12-4-2-1-3-7-16(12)13/h5-6,8H,1-4,7H2,(H,18,19).
What are the key properties of 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid?
12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid is sourced from PubChem (CID 2394058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).