4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine

C12H15N3 — CID 70404309

IUPAC4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine
SMILESC1=CC2CNCC3C=NC=CN3C2C=C1
InChIInChI=1S/C12H15N3/c1-2-4-12-10(3-1)7-14-9-11-8-13-5-6-15(11)12/h1-6,8,10-12,14H,7,9H2
InChIKeyQKWFRGGDHCMRBP-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.93
Rot. Bonds

About 4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine

4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine (PubChem CID 70404309) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine
PubChem CID70404309
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine
SMILESC1=CC2CNCC3C=NC=CN3C2C=C1
InChIInChI=1S/C12H15N3/c1-2-4-12-10(3-1)7-14-9-11-8-13-5-6-15(11)12/h1-6,8,10-12,14H,7,9H2
InChIKeyQKWFRGGDHCMRBP-UHFFFAOYSA-N
XLogP0.93
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine 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 4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine?
The IUPAC name of 4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine (CID 70404309) is 4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine is C1=CC2CNCC3C=NC=CN3C2C=C1.
What is the InChIKey of 4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine?
The InChIKey is QKWFRGGDHCMRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-2-4-12-10(3-1)7-14-9-11-8-13-5-6-15(11)12/h1-6,8,10-12,14H,7,9H2.
What are the key properties of 4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine?
4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine has a molecular weight of 201.27 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,6,7,7a,11a-hexahydropyrazino[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 70404309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).