2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one

C25H27FN4O2 — CID 53081370

IUPAC2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(C(=O)c4ccc(C)c(F)c4)CC3)ccc2=O)cc1C
InChIInChI=1S/C25H27FN4O2/c1-17-6-8-21(15-19(17)3)30-24(31)10-9-23(27-30)28-11-4-12-29(14-13-28)25(32)20-7-5-18(2)22(26)16-20/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeyNIYKNYCHZOCHRE-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.65
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one

2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one (PubChem CID 53081370) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
PubChem CID53081370
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(C(=O)c4ccc(C)c(F)c4)CC3)ccc2=O)cc1C
InChIInChI=1S/C25H27FN4O2/c1-17-6-8-21(15-19(17)3)30-24(31)10-9-23(27-30)28-11-4-12-29(14-13-28)25(32)20-7-5-18(2)22(26)16-20/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeyNIYKNYCHZOCHRE-UHFFFAOYSA-N
XLogP3.65
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081364
6-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081736
6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081763
2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53007260
6-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081733
6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 53081376
6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one
CID 53081404
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 50789234
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
6-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081832
6-(4-benzoylpiperazin-1-yl)-2-(4-fluorophenyl)pyridazin-3-one
CID 53081727

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one (CID 53081370) is 2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one is Cc1ccc(-n2nc(N3CCCN(C(=O)c4ccc(C)c(F)c4)CC3)ccc2=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The InChIKey is NIYKNYCHZOCHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-17-6-8-21(15-19(17)3)30-24(31)10-9-23(27-30)28-11-4-12-29(14-13-28)25(32)20-7-5-18(2)22(26)16-20/h5-10,15-16H,4,11-14H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one?
2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one has a molecular weight of 434.52 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one is sourced from PubChem (CID 53081370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).