2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one

C16H24N4O3 — CID 72841831

IUPAC2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one
SMILESCC1CN(C(=O)Cn2ncc(N3CCCC3)cc2=O)CCCO1
InChIInChI=1S/C16H24N4O3/c1-13-11-19(7-4-8-23-13)16(22)12-20-15(21)9-14(10-17-20)18-5-2-3-6-18/h9-10,13H,2-8,11-12H2,1H3
InChIKeyMKHOJIOTGQPJQH-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.48
Rot. Bonds3

About 2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one

2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one (PubChem CID 72841831) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one
PubChem CID72841831
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one
SMILESCC1CN(C(=O)Cn2ncc(N3CCCC3)cc2=O)CCCO1
InChIInChI=1S/C16H24N4O3/c1-13-11-19(7-4-8-23-13)16(22)12-20-15(21)9-14(10-17-20)18-5-2-3-6-18/h9-10,13H,2-8,11-12H2,1H3
InChIKeyMKHOJIOTGQPJQH-UHFFFAOYSA-N
XLogP0.48
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-propoxyethyl)-5-pyrrolidin-1-ylpyridazin-3(2H)-one
CID 72868425
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]-5-piperidin-1-ylpyridazin-3(2H)-one
CID 72869235
2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one
CID 72908696
N-ethyl-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1(6H)-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 72913492
2-[2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 97268870
2-[2-[(2S)-2-methyl-1,4-oxazepan-4-yl]-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 97268871
2-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one
CID 97273807
2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one
CID 97273808
N-ethyl-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 97281806
N-ethyl-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 97281807
2-[2-(2-Aminoethoxy)ethyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 103482440
2-[(2R)-2-aminopropyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 104920927

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The IUPAC name of 2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one (CID 72841831) is 2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The canonical SMILES for 2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one is CC1CN(C(=O)Cn2ncc(N3CCCC3)cc2=O)CCCO1.
What is the InChIKey of 2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The InChIKey is MKHOJIOTGQPJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-13-11-19(7-4-8-23-13)16(22)12-20-15(21)9-14(10-17-20)18-5-2-3-6-18/h9-10,13H,2-8,11-12H2,1H3.
What are the key properties of 2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one?
2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one has a molecular weight of 320.39 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one is sourced from PubChem (CID 72841831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).