2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one

C12H18N4O3 — CID 105061825

IUPAC2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CC(=O)N2CCCNCC2)n1
InChIInChI=1S/C12H18N4O3/c1-19-10-3-4-11(17)16(14-10)9-12(18)15-7-2-5-13-6-8-15/h3-4,13H,2,5-9H2,1H3
InChIKeyAXBAYBHAAGNDEB-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.93
Rot. Bonds3

About 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one

2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one (PubChem CID 105061825) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one
PubChem CID105061825
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CC(=O)N2CCCNCC2)n1
InChIInChI=1S/C12H18N4O3/c1-19-10-3-4-11(17)16(14-10)9-12(18)15-7-2-5-13-6-8-15/h3-4,13H,2,5-9H2,1H3
InChIKeyAXBAYBHAAGNDEB-UHFFFAOYSA-N
XLogP-0.93
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one?
The IUPAC name of 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one (CID 105061825) is 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one?
The canonical SMILES for 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one is COc1ccc(=O)n(CC(=O)N2CCCNCC2)n1.
What is the InChIKey of 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one?
The InChIKey is AXBAYBHAAGNDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-19-10-3-4-11(17)16(14-10)9-12(18)15-7-2-5-13-6-8-15/h3-4,13H,2,5-9H2,1H3.
What are the key properties of 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one?
2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one has a molecular weight of 266.30 g/mol, XLogP of -0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).