1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one

C26H28N4O3 — CID 110230409

IUPAC1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ccc(=O)[nH]n2)CC(Cc2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C26H28N4O3/c1-2-13-29-14-15-30(26(33)23-11-12-24(31)28-27-23)18-22(25(29)32)17-19-7-6-10-21(16-19)20-8-4-3-5-9-20/h3-12,16,22H,2,13-15,17-18H2,1H3,(H,28,31)
InChIKeyPLKRCIYTZBOURS-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.99
Rot. Bonds6

About 1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one

1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one (PubChem CID 110230409) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
PubChem CID110230409
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ccc(=O)[nH]n2)CC(Cc2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C26H28N4O3/c1-2-13-29-14-15-30(26(33)23-11-12-24(31)28-27-23)18-22(25(29)32)17-19-7-6-10-21(16-19)20-8-4-3-5-9-20/h3-12,16,22H,2,13-15,17-18H2,1H3,(H,28,31)
InChIKeyPLKRCIYTZBOURS-UHFFFAOYSA-N
XLogP2.99
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229850
1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230416
4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one
CID 110229938
(6R)-1-(5-methyl-1H-pyrazole-4-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586977
(6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587174
4-ethyl-1-(2-methoxyacetyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230396
6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 132779400
(6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587167
1-(1-methylimidazole-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229858
1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110123368
(6R)-6-[(3-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585340
(6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92591431

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The IUPAC name of 1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one (CID 110230409) is 1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2ccc(=O)[nH]n2)CC(Cc2cccc(-c3ccccc3)c2)C1=O.
What is the InChIKey of 1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The InChIKey is PLKRCIYTZBOURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-2-13-29-14-15-30(26(33)23-11-12-24(31)28-27-23)18-22(25(29)32)17-19-7-6-10-21(16-19)20-8-4-3-5-9-20/h3-12,16,22H,2,13-15,17-18H2,1H3,(H,28,31).
What are the key properties of 1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one has a molecular weight of 444.54 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 110230409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).