3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one

C20H24N4O4 — CID 108546999

IUPAC3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(CCCOc1ccccc1)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C20H24N4O4/c25-18-10-9-17(21-22-18)20(27)24-12-5-11-23(13-14-24)19(26)8-4-15-28-16-6-2-1-3-7-16/h1-3,6-7,9-10H,4-5,8,11-15H2,(H,22,25)
InChIKeyQVGKKRYXFBQNIW-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.30
Rot. Bonds6

About 3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one

3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 108546999) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
PubChem CID108546999
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(CCCOc1ccccc1)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C20H24N4O4/c25-18-10-9-17(21-22-18)20(27)24-12-5-11-23(13-14-24)19(26)8-4-15-28-16-6-2-1-3-7-16/h1-3,6-7,9-10H,4-5,8,11-15H2,(H,22,25)
InChIKeyQVGKKRYXFBQNIW-UHFFFAOYSA-N
XLogP1.30
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110808340
3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 108536272
3-(4-pentanoylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 110800607
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108545712
3-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110804402
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110645733
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798374
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110328449
3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile
CID 108543343
ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808932

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one (CID 108546999) is 3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one is O=C(CCCOc1ccccc1)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1.
What is the InChIKey of 3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is QVGKKRYXFBQNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c25-18-10-9-17(21-22-18)20(27)24-12-5-11-23(13-14-24)19(26)8-4-15-28-16-6-2-1-3-7-16/h1-3,6-7,9-10H,4-5,8,11-15H2,(H,22,25).
What are the key properties of 3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 384.44 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 108546999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).