(E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one

C13H19N3O — CID 56917654

IUPAC(E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one
SMILESCC/C=C/CC(=O)N1CCCn2cncc2C1
InChIInChI=1S/C13H19N3O/c1-2-3-4-6-13(17)15-7-5-8-16-11-14-9-12(16)10-15/h3-4,9,11H,2,5-8,10H2,1H3/b4-3+
InChIKeyBFOCZTNQADWUCX-ONEGZZNKSA-N
MW233.31 g/mol
LogP1.97
Rot. Bonds3

About (E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one

(E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one (PubChem CID 56917654) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one.

Molecular Properties

Compound Name(E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one
PubChem CID56917654
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one
SMILESCC/C=C/CC(=O)N1CCCn2cncc2C1
InChIInChI=1S/C13H19N3O/c1-2-3-4-6-13(17)15-7-5-8-16-11-14-9-12(16)10-15/h3-4,9,11H,2,5-8,10H2,1H3/b4-3+
InChIKeyBFOCZTNQADWUCX-ONEGZZNKSA-N
XLogP1.97
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one?
The IUPAC name of (E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one (CID 56917654) is (E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one.
What is the SMILES notation for (E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one?
The canonical SMILES for (E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one is CC/C=C/CC(=O)N1CCCn2cncc2C1.
What is the InChIKey of (E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one?
The InChIKey is BFOCZTNQADWUCX-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H19N3O/c1-2-3-4-6-13(17)15-7-5-8-16-11-14-9-12(16)10-15/h3-4,9,11H,2,5-8,10H2,1H3/b4-3+.
What are the key properties of (E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one?
(E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one has a molecular weight of 233.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)hex-3-en-1-one is sourced from PubChem (CID 56917654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).