4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one

C9H14N4O2 — CID 20589875

IUPAC4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one
SMILESCNC1COCCN(c2cnc[nH]2)C1=O
InChIInChI=1S/C9H14N4O2/c1-10-7-5-15-3-2-13(9(7)14)8-4-11-6-12-8/h4,6-7,10H,2-3,5H2,1H3,(H,11,12)
InChIKeySWJQOHQMXFNPNT-UHFFFAOYSA-N
MW210.24 g/mol
LogP-0.64
Rot. Bonds2

About 4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one

4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one (PubChem CID 20589875) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one
PubChem CID20589875
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one
SMILESCNC1COCCN(c2cnc[nH]2)C1=O
InChIInChI=1S/C9H14N4O2/c1-10-7-5-15-3-2-13(9(7)14)8-4-11-6-12-8/h4,6-7,10H,2-3,5H2,1H3,(H,11,12)
InChIKeySWJQOHQMXFNPNT-UHFFFAOYSA-N
XLogP-0.64
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(methylamino)-4-pyrazin-2-yl-1,4-oxazepan-5-one
CID 20590202
1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one
CID 20589702
6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one
CID 20590175
6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one
CID 20590208
6-(methylamino)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-1,4-oxazepan-5-one
CID 20590182
4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one
CID 22984954
4-(2,2-dimethylpropyl)-6-(methylamino)-1,4-oxazepan-5-one
CID 22985226
6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one
CID 20590207
4-benzyl-6-(methylamino)-1,4-oxazepan-5-one;4-(furan-3-yl)-6-(methylamino)-1,4-oxazepan-5-one;4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one;6-(methylamino)-4-(pyridazin-3-ylmethyl)-1,4-oxazepan-5-one;6-(methylamino)-4-(pyridin-2-ylmethyl)-1,4-oxazepan-5-one;6-(methylamino)-4-(pyridin-3-ylmethyl)-1,4-oxazepan-5-one;6-(methylamino)-4-(pyridin-4-ylmethyl)-1,4-oxazepan-5-one;6-(methylamino)-4-(1H-pyrrol-3-yl)-1,4-oxazepan-5-one;6-(methylamino)-4-(1,3-thiazol-4-yl)-1,4-oxazepan-5-one;6-(methylamino)-4-thiophen-3-yl-1,4-oxazepan-5-one
CID 157092065
1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione
CID 54112153
4-(cyclopentylmethyl)-6-(methylamino)-1,4-oxazepan-5-one
CID 22985037
6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one
CID 20590162

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one?
The IUPAC name of 4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one (CID 20589875) is 4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one.
What is the SMILES notation for 4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one?
The canonical SMILES for 4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one is CNC1COCCN(c2cnc[nH]2)C1=O.
What is the InChIKey of 4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one?
The InChIKey is SWJQOHQMXFNPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-10-7-5-15-3-2-13(9(7)14)8-4-11-6-12-8/h4,6-7,10H,2-3,5H2,1H3,(H,11,12).
What are the key properties of 4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one?
4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one has a molecular weight of 210.24 g/mol, XLogP of -0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one is sourced from PubChem (CID 20589875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).