3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one

C22H30N4O3 — CID 108545366

IUPAC3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C22H30N4O3/c27-19-3-2-18(23-24-19)21(29)26-5-1-4-25(6-7-26)20(28)14-22-11-15-8-16(12-22)10-17(9-15)13-22/h2-3,15-17H,1,4-14H2,(H,24,27)
InChIKeyHECJUSYECRTYPA-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.05
Rot. Bonds3

About 3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one

3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 108545366) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
PubChem CID108545366
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C22H30N4O3/c27-19-3-2-18(23-24-19)21(29)26-5-1-4-25(6-7-26)20(28)14-22-11-15-8-16(12-22)10-17(9-15)13-22/h2-3,15-17H,1,4-14H2,(H,24,27)
InChIKeyHECJUSYECRTYPA-UHFFFAOYSA-N
XLogP2.05
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one with MolForge

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Related Compounds

3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 30831093
3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110808340
2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108545376
ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808932
2-(1-adamantyl)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545363
2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849793
3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110816351
3-(4-pentanoylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 110800607
2-(1-adamantyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone
CID 108568028
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 38390180
3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 108546999
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108545396

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one (CID 108545366) is 3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one is O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1.
What is the InChIKey of 3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is HECJUSYECRTYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c27-19-3-2-18(23-24-19)21(29)26-5-1-4-25(6-7-26)20(28)14-22-11-15-8-16(12-22)10-17(9-15)13-22/h2-3,15-17H,1,4-14H2,(H,24,27).
What are the key properties of 3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 398.51 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 108545366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).