1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine

C9H16N2 — CID 139835795

IUPAC1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine
SMILESC1=CCC2CCCNN2CC1
InChIInChI=1S/C9H16N2/c1-2-5-9-6-4-7-10-11(9)8-3-1/h1-2,9-10H,3-8H2
InChIKeyFOHFEUXESASVPE-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.31
Rot. Bonds

About 1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine

1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine (PubChem CID 139835795) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine.

Molecular Properties

Compound Name1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine
PubChem CID139835795
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine
SMILESC1=CCC2CCCNN2CC1
InChIInChI=1S/C9H16N2/c1-2-5-9-6-4-7-10-11(9)8-3-1/h1-2,9-10H,3-8H2
InChIKeyFOHFEUXESASVPE-UHFFFAOYSA-N
XLogP1.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine with MolForge

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

Launch Full Analysis

Related Compounds

Diazabicyclo[5.4.0]undec-5-ene
CID 22258625
Diazabicycloundec-7-ene
CID 129743274
2-Methyl-2,3-diazabicyclo[2.2.2]oct-5-ene
CID 167530645
1,2,3,4,5,5a,8,9-Octahydropyrido[1,2-b]diazepine
CID 19107141
1-Cycloundec-5-en-1-yl-1,2-diazacycloundec-7-ene
CID 66986823
1-Cycloundec-5-en-1-yl-1,2-diazacycloundec-5-ene
CID 67649104
1,2,3,4,4a,7,8,9-Octahydropyridazino[1,6-a]azepine
CID 67851456
1,2,3,4,4a,7-Hexahydropyrrolo[1,2-b]pyridazine
CID 68277946
1,2,5,5a,6,7,8,9-Octahydropyrido[1,2-b]diazepine
CID 69724115
2-Cyclonon-5-en-1-yl-1,3,4,5,8,9-hexahydrodiazonine
CID 70524739
(5Z)-1-cycloundecyl-1,2-diazacycloundec-5-ene
CID 141548396
4-N-(3,6-dihydro-2H-pyridin-1-yl)piperidine-1,4-diamine
CID 143295002

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine?
The IUPAC name of 1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine (CID 139835795) is 1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine.
What is the SMILES notation for 1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine?
The canonical SMILES for 1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine is C1=CCC2CCCNN2CC1.
What is the InChIKey of 1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine?
The InChIKey is FOHFEUXESASVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-2-5-9-6-4-7-10-11(9)8-3-1/h1-2,9-10H,3-8H2.
What are the key properties of 1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine?
1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine has a molecular weight of 152.24 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,8,9-octahydropyridazino[1,6-a]azepine is sourced from PubChem (CID 139835795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).