4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one

C15H15BrClN3O3 — CID 133303035

IUPAC4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCc2cc(Cl)c3c(c2)OCCCO3)c(Br)c1=O
InChIInChI=1S/C15H15BrClN3O3/c1-20-15(21)13(16)11(8-19-20)18-7-9-5-10(17)14-12(6-9)22-3-2-4-23-14/h5-6,8,18H,2-4,7H2,1H3
InChIKeyMLBHBMOUXIIHSH-UHFFFAOYSA-N
MW400.66 g/mol
LogP2.97
Rot. Bonds3

About 4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one

4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one (PubChem CID 133303035) has the molecular formula C15H15BrClN3O3 and a molecular weight of 400.66 g/mol. Its IUPAC name is 4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one
PubChem CID133303035
Molecular FormulaC15H15BrClN3O3
Molecular Weight400.66 g/mol
Exact Mass399.00
IUPAC Name4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCc2cc(Cl)c3c(c2)OCCCO3)c(Br)c1=O
InChIInChI=1S/C15H15BrClN3O3/c1-20-15(21)13(16)11(8-19-20)18-7-9-5-10(17)14-12(6-9)22-3-2-4-23-14/h5-6,8,18H,2-4,7H2,1H3
InChIKeyMLBHBMOUXIIHSH-UHFFFAOYSA-N
XLogP2.97
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.66
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one with MolForge

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Related Compounds

4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-methylpyridazin-3-one
CID 113235057
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-1-amine
CID 83007068
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]morpholin-4-amine
CID 83009826
4-bromo-2-methyl-5-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)pyridazin-3-one
CID 114694720
3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-N-methylbenzenesulfonamide
CID 133303380
4-bromo-2-methyl-5-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]pyridazin-3-one
CID 133303007
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
CID 75471357
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-pyrazol-1-ylacetamide
CID 93242322
4-bromo-2-methyl-5-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]pyridazin-3-one
CID 133303303
4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114437271
4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one
CID 115682958
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline
CID 43217463

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one (CID 133303035) is 4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one is Cn1ncc(NCc2cc(Cl)c3c(c2)OCCCO3)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one?
The InChIKey is MLBHBMOUXIIHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O3/c1-20-15(21)13(16)11(8-19-20)18-7-9-5-10(17)14-12(6-9)22-3-2-4-23-14/h5-6,8,18H,2-4,7H2,1H3.
What are the key properties of 4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one?
4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one has a molecular weight of 400.66 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 133303035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).