1-butoxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one

C16H23N3O2 — CID 152733140

IUPAC1-butoxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
SMILESCCCCOC1CNCC2CC(=O)Nc3ccccc3N21
InChIInChI=1S/C16H23N3O2/c1-2-3-8-21-16-11-17-10-12-9-15(20)18-13-6-4-5-7-14(13)19(12)16/h4-7,12,16-17H,2-3,8-11H2,1H3,(H,18,20)
InChIKeyZYARLYOHEVSHCB-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.95
Rot. Bonds4

About 1-butoxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one

1-butoxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one (PubChem CID 152733140) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-butoxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one.

Molecular Properties

Compound Name1-butoxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
PubChem CID152733140
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-butoxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
SMILESCCCCOC1CNCC2CC(=O)Nc3ccccc3N21
InChIInChI=1S/C16H23N3O2/c1-2-3-8-21-16-11-17-10-12-9-15(20)18-13-6-4-5-7-14(13)19(12)16/h4-7,12,16-17H,2-3,8-11H2,1H3,(H,18,20)
InChIKeyZYARLYOHEVSHCB-UHFFFAOYSA-N
XLogP1.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The IUPAC name of 1-butoxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one (CID 152733140) is 1-butoxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one.
What is the SMILES notation for 1-butoxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The canonical SMILES for 1-butoxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one is CCCCOC1CNCC2CC(=O)Nc3ccccc3N21.
What is the InChIKey of 1-butoxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The InChIKey is ZYARLYOHEVSHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-2-3-8-21-16-11-17-10-12-9-15(20)18-13-6-4-5-7-14(13)19(12)16/h4-7,12,16-17H,2-3,8-11H2,1H3,(H,18,20).
What are the key properties of 1-butoxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
1-butoxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one has a molecular weight of 289.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one is sourced from PubChem (CID 152733140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).