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

C19H22N4O5 — CID 108544538

IUPAC3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C19H22N4O5/c1-27-14-5-3-6-15(28-2)17(14)19(26)23-10-4-9-22(11-12-23)18(25)13-7-8-16(24)21-20-13/h3,5-8H,4,9-12H2,1-2H3,(H,21,24)
InChIKeyXJAXOLBBWCAXLJ-UHFFFAOYSA-N
MW386.41 g/mol
LogP0.78
Rot. Bonds4

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

3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 108544538) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is 3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
PubChem CID108544538
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C19H22N4O5/c1-27-14-5-3-6-15(28-2)17(14)19(26)23-10-4-9-22(11-12-23)18(25)13-7-8-16(24)21-20-13/h3,5-8H,4,9-12H2,1-2H3,(H,21,24)
InChIKeyXJAXOLBBWCAXLJ-UHFFFAOYSA-N
XLogP0.78
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110816337
ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808932
3-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110814587
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796836
3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 32823096
3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 108741817
3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110816351
4-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812163
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110804369
3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110808340
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543640
3-(4-benzhydrylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 2022751

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one (CID 108544538) is 3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one is COc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1.
What is the InChIKey of 3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is XJAXOLBBWCAXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-27-14-5-3-6-15(28-2)17(14)19(26)23-10-4-9-22(11-12-23)18(25)13-7-8-16(24)21-20-13/h3,5-8H,4,9-12H2,1-2H3,(H,21,24).
What are the key properties of 3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one?
3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 386.41 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 108544538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).