1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid

C14H18N2O2 — CID 68801411

IUPAC1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC1CNCCN21
InChIInChI=1S/C14H18N2O2/c17-14(18)11-4-5-13-10(8-11)2-1-3-12-9-15-6-7-16(12)13/h4-5,8,12,15H,1-3,6-7,9H2,(H,17,18)
InChIKeyITEQUUGOQUUMIH-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.50
Rot. Bonds1

About 1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid

1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid (PubChem CID 68801411) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid
PubChem CID68801411
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC1CNCCN21
InChIInChI=1S/C14H18N2O2/c17-14(18)11-4-5-13-10(8-11)2-1-3-12-9-15-6-7-16(12)13/h4-5,8,12,15H,1-3,6-7,9H2,(H,17,18)
InChIKeyITEQUUGOQUUMIH-UHFFFAOYSA-N
XLogP1.50
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-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 1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid?
The IUPAC name of 1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid (CID 68801411) is 1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid.
What is the SMILES notation for 1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid?
The canonical SMILES for 1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC1CNCCN21.
What is the InChIKey of 1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid?
The InChIKey is ITEQUUGOQUUMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-14(18)11-4-5-13-10(8-11)2-1-3-12-9-15-6-7-16(12)13/h4-5,8,12,15H,1-3,6-7,9H2,(H,17,18).
What are the key properties of 1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid?
1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid is sourced from PubChem (CID 68801411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).