6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one

C21H21BrN4O3 — CID 53081418

IUPAC6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(C(=O)c4ccc(Br)o4)CC3)ccc2=O)cc1
InChIInChI=1S/C21H21BrN4O3/c1-15-3-5-16(6-4-15)26-20(27)10-9-19(23-26)24-11-2-12-25(14-13-24)21(28)17-7-8-18(22)29-17/h3-10H,2,11-14H2,1H3
InChIKeyARZOLKVIDVCOER-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.25
Rot. Bonds3

About 6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one

6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one (PubChem CID 53081418) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is 6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
PubChem CID53081418
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(C(=O)c4ccc(Br)o4)CC3)ccc2=O)cc1
InChIInChI=1S/C21H21BrN4O3/c1-15-3-5-16(6-4-15)26-20(27)10-9-19(23-26)24-11-2-12-25(14-13-24)21(28)17-7-8-18(22)29-17/h3-10H,2,11-14H2,1H3
InChIKeyARZOLKVIDVCOER-UHFFFAOYSA-N
XLogP3.25
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one with MolForge

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Related Compounds

2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081466
6-[4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 20934609
(5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone
CID 25223717
(5-bromofuran-2-yl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292373
6-[4-(2-ethoxyacetyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081415
6-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081832
6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one
CID 53081404
6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 20934592
6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081452
1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60702023
6-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081939
2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081364

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one?
The IUPAC name of 6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one (CID 53081418) is 6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one.
What is the SMILES notation for 6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one?
The canonical SMILES for 6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one is Cc1ccc(-n2nc(N3CCCN(C(=O)c4ccc(Br)o4)CC3)ccc2=O)cc1.
What is the InChIKey of 6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one?
The InChIKey is ARZOLKVIDVCOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-15-3-5-16(6-4-15)26-20(27)10-9-19(23-26)24-11-2-12-25(14-13-24)21(28)17-7-8-18(22)29-17/h3-10H,2,11-14H2,1H3.
What are the key properties of 6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one?
6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one has a molecular weight of 457.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one is sourced from PubChem (CID 53081418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).