2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one

C21H20ClN3O3 — CID 133385626

IUPAC2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2cccc3c2OCCCO3)cnn1Cc1ccccc1
InChIInChI=1S/C21H20ClN3O3/c22-19-17(13-24-25(21(19)26)14-15-6-2-1-3-7-15)23-12-16-8-4-9-18-20(16)28-11-5-10-27-18/h1-4,6-9,13,23H,5,10-12,14H2
InChIKeyRUKHVNYPHSBOEO-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.72
Rot. Bonds5

About 2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one

2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one (PubChem CID 133385626) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one
PubChem CID133385626
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2cccc3c2OCCCO3)cnn1Cc1ccccc1
InChIInChI=1S/C21H20ClN3O3/c22-19-17(13-24-25(21(19)26)14-15-6-2-1-3-7-15)23-12-16-8-4-9-18-20(16)28-11-5-10-27-18/h1-4,6-9,13,23H,5,10-12,14H2
InChIKeyRUKHVNYPHSBOEO-UHFFFAOYSA-N
XLogP3.72
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one 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

2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one
CID 133399133
2-benzyl-4-chloro-5-[(2-phenyloxolan-3-yl)methylamino]pyridazin-3-one
CID 133353364
2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one
CID 55831047
2-benzyl-4-chloro-5-(3-methylbutan-2-ylamino)pyridazin-3-one
CID 55346837
2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one
CID 133496774
2-benzyl-4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]pyridazin-3-one
CID 133290057
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43583497
2-benzyl-4-chloro-5-(1-cyclobutylethylamino)pyridazin-3-one
CID 133417909
methyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate
CID 60504808
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine
CID 133385486
2-[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]-N-phenylpropanamide
CID 133310951
2-benzyl-4-chloro-5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]pyridazin-3-one
CID 133273149

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one?
The IUPAC name of 2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one (CID 133385626) is 2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one is O=c1c(Cl)c(NCc2cccc3c2OCCCO3)cnn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one?
The InChIKey is RUKHVNYPHSBOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-19-17(13-24-25(21(19)26)14-15-6-2-1-3-7-15)23-12-16-8-4-9-18-20(16)28-11-5-10-27-18/h1-4,6-9,13,23H,5,10-12,14H2.
What are the key properties of 2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one?
2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one has a molecular weight of 397.86 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 133385626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).