1,2,4a,5,6,6a,10a,11-octahydropyrazino[2,1-c][1,4]benzodiazepine

C12H17N3 — CID 66869367

IUPAC1,2,4a,5,6,6a,10a,11-octahydropyrazino[2,1-c][1,4]benzodiazepine
SMILESC1=CC2CN3CCN=CC3CNC2C=C1
InChIInChI=1S/C12H17N3/c1-2-4-12-10(3-1)9-15-6-5-13-7-11(15)8-14-12/h1-4,7,10-12,14H,5-6,8-9H2
InChIKeyZIELPFDRKJMVFX-UHFFFAOYSA-N
MW203.29 g/mol
LogP0.46
Rot. Bonds

About 1,2,4a,5,6,6a,10a,11-octahydropyrazino[2,1-c][1,4]benzodiazepine

1,2,4a,5,6,6a,10a,11-octahydropyrazino[2,1-c][1,4]benzodiazepine (PubChem CID 66869367) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 1,2,4a,5,6,6a,10a,11-octahydropyrazino[2,1-c][1,4]benzodiazepine.

Molecular Properties

Compound Name1,2,4a,5,6,6a,10a,11-octahydropyrazino[2,1-c][1,4]benzodiazepine
PubChem CID66869367
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name1,2,4a,5,6,6a,10a,11-octahydropyrazino[2,1-c][1,4]benzodiazepine
SMILESC1=CC2CN3CCN=CC3CNC2C=C1
InChIInChI=1S/C12H17N3/c1-2-4-12-10(3-1)9-15-6-5-13-7-11(15)8-14-12/h1-4,7,10-12,14H,5-6,8-9H2
InChIKeyZIELPFDRKJMVFX-UHFFFAOYSA-N
XLogP0.46
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,4a,5,6,6a,10a,11-octahydropyrazino[2,1-c][1,4]benzodiazepine?
The IUPAC name of 1,2,4a,5,6,6a,10a,11-octahydropyrazino[2,1-c][1,4]benzodiazepine (CID 66869367) is 1,2,4a,5,6,6a,10a,11-octahydropyrazino[2,1-c][1,4]benzodiazepine.
What is the SMILES notation for 1,2,4a,5,6,6a,10a,11-octahydropyrazino[2,1-c][1,4]benzodiazepine?
The canonical SMILES for 1,2,4a,5,6,6a,10a,11-octahydropyrazino[2,1-c][1,4]benzodiazepine is C1=CC2CN3CCN=CC3CNC2C=C1.
What is the InChIKey of 1,2,4a,5,6,6a,10a,11-octahydropyrazino[2,1-c][1,4]benzodiazepine?
The InChIKey is ZIELPFDRKJMVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-2-4-12-10(3-1)9-15-6-5-13-7-11(15)8-14-12/h1-4,7,10-12,14H,5-6,8-9H2.
What are the key properties of 1,2,4a,5,6,6a,10a,11-octahydropyrazino[2,1-c][1,4]benzodiazepine?
1,2,4a,5,6,6a,10a,11-octahydropyrazino[2,1-c][1,4]benzodiazepine has a molecular weight of 203.29 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4a,5,6,6a,10a,11-octahydropyrazino[2,1-c][1,4]benzodiazepine is sourced from PubChem (CID 66869367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).