6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one

C24H26N4O4 — CID 53081376

IUPAC6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
SMILESCOc1ccc(C(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)cc1OC
InChIInChI=1S/C24H26N4O4/c1-31-20-10-9-18(17-21(20)32-2)24(30)27-14-6-13-26(15-16-27)22-11-12-23(29)28(25-22)19-7-4-3-5-8-19/h3-5,7-12,17H,6,13-16H2,1-2H3
InChIKeyXMUSWYVOHCKUFG-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.60
Rot. Bonds5

About 6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one

6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one (PubChem CID 53081376) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
PubChem CID53081376
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
SMILESCOc1ccc(C(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)cc1OC
InChIInChI=1S/C24H26N4O4/c1-31-20-10-9-18(17-21(20)32-2)24(30)27-14-6-13-26(15-16-27)22-11-12-23(29)28(25-22)19-7-4-3-5-8-19/h3-5,7-12,17H,6,13-16H2,1-2H3
InChIKeyXMUSWYVOHCKUFG-UHFFFAOYSA-N
XLogP2.60
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one
CID 53081404
6-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081832
6-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081831
2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one
CID 53081894
2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081370
6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081763
2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081364
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
6-(4-benzoylpiperazin-1-yl)-2-(4-fluorophenyl)pyridazin-3-one
CID 53081727
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748559
6-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53081989
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748322

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one (CID 53081376) is 6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one is COc1ccc(C(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)cc1OC.
What is the InChIKey of 6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is XMUSWYVOHCKUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-31-20-10-9-18(17-21(20)32-2)24(30)27-14-6-13-26(15-16-27)22-11-12-23(29)28(25-22)19-7-4-3-5-8-19/h3-5,7-12,17H,6,13-16H2,1-2H3.
What are the key properties of 6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one?
6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 434.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 53081376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).