1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one

C11H18N4O — CID 20589702

IUPAC1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one
SMILESCNC1CCC(C)CN(c2cnc[nH]2)C1=O
InChIInChI=1S/C11H18N4O/c1-8-3-4-9(12-2)11(16)15(6-8)10-5-13-7-14-10/h5,7-9,12H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyLEFQUSSXXHOABY-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.76
Rot. Bonds2

About 1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one

1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one (PubChem CID 20589702) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one
PubChem CID20589702
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one
SMILESCNC1CCC(C)CN(c2cnc[nH]2)C1=O
InChIInChI=1S/C11H18N4O/c1-8-3-4-9(12-2)11(16)15(6-8)10-5-13-7-14-10/h5,7-9,12H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyLEFQUSSXXHOABY-UHFFFAOYSA-N
XLogP0.76
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one (CID 20589702) is 1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one is CNC1CCC(C)CN(c2cnc[nH]2)C1=O.
What is the InChIKey of 1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one?
The InChIKey is LEFQUSSXXHOABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-8-3-4-9(12-2)11(16)15(6-8)10-5-13-7-14-10/h5,7-9,12H,3-4,6H2,1-2H3,(H,13,14).
What are the key properties of 1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one?
1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one has a molecular weight of 222.29 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-yl)-6-methyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20589702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).