2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one

C24H26N4O2 — CID 53081466

IUPAC2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(C(=O)Cc4ccccc4)CC3)ccc2=O)cc1
InChIInChI=1S/C24H26N4O2/c1-19-8-10-21(11-9-19)28-23(29)13-12-22(25-28)26-14-5-15-27(17-16-26)24(30)18-20-6-3-2-4-7-20/h2-4,6-13H,5,14-18H2,1H3
InChIKeyHAYASSKSFRMTDX-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.82
Rot. Bonds4

About 2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one

2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one (PubChem CID 53081466) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one
PubChem CID53081466
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(C(=O)Cc4ccccc4)CC3)ccc2=O)cc1
InChIInChI=1S/C24H26N4O2/c1-19-8-10-21(11-9-19)28-23(29)13-12-22(25-28)26-14-5-15-27(17-16-26)24(30)18-20-6-3-2-4-7-20/h2-4,6-13H,5,14-18H2,1H3
InChIKeyHAYASSKSFRMTDX-UHFFFAOYSA-N
XLogP2.82
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081452
6-[4-(2-ethoxyacetyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081415
6-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081939
6-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081832
6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081418
6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one
CID 53081404
1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid
CID 53214226
6-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one
CID 53081684
6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 20934592
6-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081831
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-(3-chlorophenyl)-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]pyridazin-3-one
CID 53081791

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The IUPAC name of 2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one (CID 53081466) is 2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one is Cc1ccc(-n2nc(N3CCCN(C(=O)Cc4ccccc4)CC3)ccc2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The InChIKey is HAYASSKSFRMTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-19-8-10-21(11-9-19)28-23(29)13-12-22(25-28)26-14-5-15-27(17-16-26)24(30)18-20-6-3-2-4-7-20/h2-4,6-13H,5,14-18H2,1H3.
What are the key properties of 2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one?
2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one has a molecular weight of 402.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one is sourced from PubChem (CID 53081466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).