3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one

C18H20N4O4 — CID 110816337

IUPAC3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
SMILESCOc1ccccc1C(=O)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C18H20N4O4/c1-26-15-6-3-2-5-13(15)17(24)21-9-4-10-22(12-11-21)18(25)14-7-8-16(23)20-19-14/h2-3,5-8H,4,9-12H2,1H3,(H,20,23)
InChIKeyQICYLYCSOHWEAO-UHFFFAOYSA-N
MW356.38 g/mol
LogP0.77
Rot. Bonds3

About 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one

3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 110816337) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
PubChem CID110816337
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
SMILESCOc1ccccc1C(=O)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C18H20N4O4/c1-26-15-6-3-2-5-13(15)17(24)21-9-4-10-22(12-11-21)18(25)14-7-8-16(23)20-19-14/h2-3,5-8H,4,9-12H2,1H3,(H,20,23)
InChIKeyQICYLYCSOHWEAO-UHFFFAOYSA-N
XLogP0.77
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 108544538
3-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110814587
ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808932
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110798465
3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 32823096
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110808340
3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110816351
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 95751553
4-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812163
3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 108741817
(2-methoxyphenyl)-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 110328432

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one (CID 110816337) is 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one is COc1ccccc1C(=O)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1.
What is the InChIKey of 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is QICYLYCSOHWEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-26-15-6-3-2-5-13(15)17(24)21-9-4-10-22(12-11-21)18(25)14-7-8-16(23)20-19-14/h2-3,5-8H,4,9-12H2,1H3,(H,20,23).
What are the key properties of 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 356.38 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 110816337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).