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

C24H25FN4O2 — CID 53081364

IUPAC2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(C(=O)c4ccc(F)cc4)CC3)ccc2=O)cc1C
InChIInChI=1S/C24H25FN4O2/c1-17-4-9-21(16-18(17)2)29-23(30)11-10-22(26-29)27-12-3-13-28(15-14-27)24(31)19-5-7-20(25)8-6-19/h4-11,16H,3,12-15H2,1-2H3
InChIKeyNMSVBJITGRXQRH-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.34
Rot. Bonds3

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

2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one (PubChem CID 53081364) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
PubChem CID53081364
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(C(=O)c4ccc(F)cc4)CC3)ccc2=O)cc1C
InChIInChI=1S/C24H25FN4O2/c1-17-4-9-21(16-18(17)2)29-23(30)11-10-22(26-29)27-12-3-13-28(15-14-27)24(31)19-5-7-20(25)8-6-19/h4-11,16H,3,12-15H2,1-2H3
InChIKeyNMSVBJITGRXQRH-UHFFFAOYSA-N
XLogP3.34
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081370
6-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081736
6-(4-benzoylpiperazin-1-yl)-2-(4-fluorophenyl)pyridazin-3-one
CID 53081727
2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53007260
6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081763
6-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081733
6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one
CID 53081404
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
6-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-2-(4-fluorophenyl)pyridazin-3-one
CID 53081698
6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 53081376
6-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081832
4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 50789234

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one (CID 53081364) is 2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one is Cc1ccc(-n2nc(N3CCCN(C(=O)c4ccc(F)cc4)CC3)ccc2=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The InChIKey is NMSVBJITGRXQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-17-4-9-21(16-18(17)2)29-23(30)11-10-22(26-29)27-12-3-13-28(15-14-27)24(31)19-5-7-20(25)8-6-19/h4-11,16H,3,12-15H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one?
2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one has a molecular weight of 420.49 g/mol, XLogP of 3.34, 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-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one is sourced from PubChem (CID 53081364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).