1,2,3,4,4a,6,6a,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C12H15N3O2 — CID 66868736

IUPAC1,2,3,4,4a,6,6a,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1NC2C=CC=CC2C(=O)N2CCNCC12
InChIInChI=1S/C12H15N3O2/c16-11-10-7-13-5-6-15(10)12(17)8-3-1-2-4-9(8)14-11/h1-4,8-10,13H,5-7H2,(H,14,16)
InChIKeyZOFUKUPNZZPVLH-UHFFFAOYSA-N
MW233.27 g/mol
LogP-0.97
Rot. Bonds

About 1,2,3,4,4a,6,6a,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

1,2,3,4,4a,6,6a,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 66868736) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1,2,3,4,4a,6,6a,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name1,2,3,4,4a,6,6a,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID66868736
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1,2,3,4,4a,6,6a,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1NC2C=CC=CC2C(=O)N2CCNCC12
InChIInChI=1S/C12H15N3O2/c16-11-10-7-13-5-6-15(10)12(17)8-3-1-2-4-9(8)14-11/h1-4,8-10,13H,5-7H2,(H,14,16)
InChIKeyZOFUKUPNZZPVLH-UHFFFAOYSA-N
XLogP-0.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,6,6a,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 1,2,3,4,4a,6,6a,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 66868736) is 1,2,3,4,4a,6,6a,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 1,2,3,4,4a,6,6a,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 1,2,3,4,4a,6,6a,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1NC2C=CC=CC2C(=O)N2CCNCC12.
What is the InChIKey of 1,2,3,4,4a,6,6a,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is ZOFUKUPNZZPVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c16-11-10-7-13-5-6-15(10)12(17)8-3-1-2-4-9(8)14-11/h1-4,8-10,13H,5-7H2,(H,14,16).
What are the key properties of 1,2,3,4,4a,6,6a,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
1,2,3,4,4a,6,6a,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 233.27 g/mol, XLogP of -0.97, 0 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,6,6a,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 66868736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).