3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine

C16H19N3 — CID 155539425

IUPAC3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
SMILESCc1c(Cc2ccccc2)nnc2c1CCNCC2
InChIInChI=1S/C16H19N3/c1-12-14-7-9-17-10-8-15(14)18-19-16(12)11-13-5-3-2-4-6-13/h2-6,17H,7-11H2,1H3
InChIKeyZHEOCJPWYJUTTB-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.06
Rot. Bonds2

About 3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine

3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine (PubChem CID 155539425) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine.

Molecular Properties

Compound Name3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
PubChem CID155539425
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
SMILESCc1c(Cc2ccccc2)nnc2c1CCNCC2
InChIInChI=1S/C16H19N3/c1-12-14-7-9-17-10-8-15(14)18-19-16(12)11-13-5-3-2-4-6-13/h2-6,17H,7-11H2,1H3
InChIKeyZHEOCJPWYJUTTB-UHFFFAOYSA-N
XLogP2.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine 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 3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The IUPAC name of 3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine (CID 155539425) is 3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine.
What is the SMILES notation for 3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The canonical SMILES for 3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine is Cc1c(Cc2ccccc2)nnc2c1CCNCC2.
What is the InChIKey of 3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The InChIKey is ZHEOCJPWYJUTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-12-14-7-9-17-10-8-15(14)18-19-16(12)11-13-5-3-2-4-6-13/h2-6,17H,7-11H2,1H3.
What are the key properties of 3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine has a molecular weight of 253.35 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-methyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine is sourced from PubChem (CID 155539425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).