6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one

C22H22N4O2 — CID 53081404

IUPAC6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one
SMILESO=C(c1ccccc1)N1CCCN(c2ccc(=O)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H22N4O2/c27-21-13-12-20(23-26(21)19-10-5-2-6-11-19)24-14-7-15-25(17-16-24)22(28)18-8-3-1-4-9-18/h1-6,8-13H,7,14-17H2
InChIKeyJMPZUWMDAABSOP-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.59
Rot. Bonds3

About 6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one

6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one (PubChem CID 53081404) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one
PubChem CID53081404
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one
SMILESO=C(c1ccccc1)N1CCCN(c2ccc(=O)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H22N4O2/c27-21-13-12-20(23-26(21)19-10-5-2-6-11-19)24-14-7-15-25(17-16-24)22(28)18-8-3-1-4-9-18/h1-6,8-13H,7,14-17H2
InChIKeyJMPZUWMDAABSOP-UHFFFAOYSA-N
XLogP2.59
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-benzoylpiperazin-1-yl)-2-(4-fluorophenyl)pyridazin-3-one
CID 53081727
6-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081832
6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 53081376
6-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081831
6-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 93068578
6-[4-(furan-2-carbonyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081825
2-phenyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-one
CID 53081858
2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081364
phenyl-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121038151
2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081466
6-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)pyridazin-3-one
CID 53081896
2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081370

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one?
The IUPAC name of 6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one (CID 53081404) is 6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one.
What is the SMILES notation for 6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one?
The canonical SMILES for 6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one is O=C(c1ccccc1)N1CCCN(c2ccc(=O)n(-c3ccccc3)n2)CC1.
What is the InChIKey of 6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one?
The InChIKey is JMPZUWMDAABSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-21-13-12-20(23-26(21)19-10-5-2-6-11-19)24-14-7-15-25(17-16-24)22(28)18-8-3-1-4-9-18/h1-6,8-13H,7,14-17H2.
What are the key properties of 6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one?
6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one has a molecular weight of 374.44 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one is sourced from PubChem (CID 53081404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).