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

C15H17N3 — CID 155527636

IUPAC3-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
SMILESc1ccc(Cc2cc3c(nn2)CCNCC3)cc1
InChIInChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-14-11-13-6-8-16-9-7-15(13)18-17-14/h1-5,11,16H,6-10H2
InChIKeyBOXZVOHYJCFWPI-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.76
Rot. Bonds2

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

3-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine (PubChem CID 155527636) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine.

Molecular Properties

Compound Name3-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
PubChem CID155527636
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name3-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
SMILESc1ccc(Cc2cc3c(nn2)CCNCC3)cc1
InChIInChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-14-11-13-6-8-16-9-7-15(13)18-17-14/h1-5,11,16H,6-10H2
InChIKeyBOXZVOHYJCFWPI-UHFFFAOYSA-N
XLogP1.76
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The IUPAC name of 3-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine (CID 155527636) is 3-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine.
What is the SMILES notation for 3-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The canonical SMILES for 3-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine is c1ccc(Cc2cc3c(nn2)CCNCC3)cc1.
What is the InChIKey of 3-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The InChIKey is BOXZVOHYJCFWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-14-11-13-6-8-16-9-7-15(13)18-17-14/h1-5,11,16H,6-10H2.
What are the key properties of 3-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
3-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine has a molecular weight of 239.32 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine is sourced from PubChem (CID 155527636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).