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

C12H13N3O2 — CID 150092048

IUPAC1,2,3,6,10,10a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-4,11-dione
SMILESO=C1NCCN2C(=O)C3CC=CC=C3NC=C12
InChIInChI=1S/C12H13N3O2/c16-11-10-7-14-9-4-2-1-3-8(9)12(17)15(10)6-5-13-11/h1-2,4,7-8,14H,3,5-6H2,(H,13,16)
InChIKeyDTKQGQUDSSHQPV-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.15
Rot. Bonds

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

1,2,3,6,10,10a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-4,11-dione (PubChem CID 150092048) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1,2,3,6,10,10a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-4,11-dione.

Molecular Properties

Compound Name1,2,3,6,10,10a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-4,11-dione
PubChem CID150092048
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1,2,3,6,10,10a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-4,11-dione
SMILESO=C1NCCN2C(=O)C3CC=CC=C3NC=C12
InChIInChI=1S/C12H13N3O2/c16-11-10-7-14-9-4-2-1-3-8(9)12(17)15(10)6-5-13-11/h1-2,4,7-8,14H,3,5-6H2,(H,13,16)
InChIKeyDTKQGQUDSSHQPV-UHFFFAOYSA-N
XLogP-0.15
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,10,10a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-4,11-dione?
The IUPAC name of 1,2,3,6,10,10a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-4,11-dione (CID 150092048) is 1,2,3,6,10,10a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-4,11-dione.
What is the SMILES notation for 1,2,3,6,10,10a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-4,11-dione?
The canonical SMILES for 1,2,3,6,10,10a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-4,11-dione is O=C1NCCN2C(=O)C3CC=CC=C3NC=C12.
What is the InChIKey of 1,2,3,6,10,10a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-4,11-dione?
The InChIKey is DTKQGQUDSSHQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-11-10-7-14-9-4-2-1-3-8(9)12(17)15(10)6-5-13-11/h1-2,4,7-8,14H,3,5-6H2,(H,13,16).
What are the key properties of 1,2,3,6,10,10a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-4,11-dione?
1,2,3,6,10,10a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-4,11-dione has a molecular weight of 231.25 g/mol, XLogP of -0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6,10,10a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-4,11-dione is sourced from PubChem (CID 150092048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).