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

C12H15N3O2 — CID 66868468

IUPAC1,2,3,4,4a,6,10,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1NC2=CC=CCC2C(=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/h1-2,4,8,10,13H,3,5-7H2,(H,14,16)
InChIKeyMDJKBXHVVRGASB-UHFFFAOYSA-N
MW233.27 g/mol
LogP-0.62
Rot. Bonds

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

1,2,3,4,4a,6,10,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 66868468) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1,2,3,4,4a,6,10,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name1,2,3,4,4a,6,10,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID66868468
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1,2,3,4,4a,6,10,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1NC2=CC=CCC2C(=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/h1-2,4,8,10,13H,3,5-7H2,(H,14,16)
InChIKeyMDJKBXHVVRGASB-UHFFFAOYSA-N
XLogP-0.62
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 ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

Tetrahydro[1,4]benzodiazepine-2,5-dione
CID 139599829
1,5,6,6a,7,11a-Hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20301722
5,6a,9,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 20526885
1,2,3,4,4a,6,6a,10a-Octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 66868736
1,5,6,6a,9,11a-Hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 66877326
(6S)-3,8-diazatricyclo[7.4.0.03,6]trideca-9,11-diene-2,7-dione
CID 70557216
1,3,4,7,8,8a-Hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione
CID 141389916
1,3,4,7-Tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione
CID 141389952
1,2,3,6,10,10a-Hexahydropyrazino[2,1-c][1,4]benzodiazepine-4,11-dione
CID 150092048
1,2,5a,6-Tetrahydro-1,4-benzodiazepine-3,5-dione
CID 153807730
1,3,4,5,5a,6-Hexahydro-1,4-benzodiazepin-2-one
CID 154095137

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,6,10,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 1,2,3,4,4a,6,10,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 66868468) is 1,2,3,4,4a,6,10,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 1,2,3,4,4a,6,10,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 1,2,3,4,4a,6,10,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1NC2=CC=CCC2C(=O)N2CCNCC12.
What is the InChIKey of 1,2,3,4,4a,6,10,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is MDJKBXHVVRGASB-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/h1-2,4,8,10,13H,3,5-7H2,(H,14,16).
What are the key properties of 1,2,3,4,4a,6,10,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
1,2,3,4,4a,6,10,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 233.27 g/mol, XLogP of -0.62, 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,6,10,10a-octahydropyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 66868468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).