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

C19H22N4O3 — CID 110808340

IUPAC3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(CCc1ccccc1)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C19H22N4O3/c24-17-9-8-16(20-21-17)19(26)23-12-4-11-22(13-14-23)18(25)10-7-15-5-2-1-3-6-15/h1-3,5-6,8-9H,4,7,10-14H2,(H,21,24)
InChIKeyQEXSAYSFADLGIC-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.08
Rot. Bonds4

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

3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 110808340) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
PubChem CID110808340
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(CCc1ccccc1)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C19H22N4O3/c24-17-9-8-16(20-21-17)19(26)23-12-4-11-22(13-14-23)18(25)10-7-15-5-2-1-3-6-15/h1-3,5-6,8-9H,4,7,10-14H2,(H,21,24)
InChIKeyQEXSAYSFADLGIC-UHFFFAOYSA-N
XLogP1.08
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 108546999
3-[4-(2-phenylethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 35951602
3-(4-pentanoylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 110800607
3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 9070811
3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 30831093
3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 108545366
3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 108536272
3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110816337
3-(4-benzhydrylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 2022751
3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 108544538
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110804369
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 80665528

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one (CID 110808340) is 3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one is O=C(CCc1ccccc1)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1.
What is the InChIKey of 3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is QEXSAYSFADLGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-17-9-8-16(20-21-17)19(26)23-12-4-11-22(13-14-23)18(25)10-7-15-5-2-1-3-6-15/h1-3,5-6,8-9H,4,7,10-14H2,(H,21,24).
What are the key properties of 3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 354.41 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 110808340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).