1-(1H-imidazol-5-ylmethyl)-4-methyl-3-(methylamino)azepan-2-one

C12H20N4O — CID 59734957

IUPAC1-(1H-imidazol-5-ylmethyl)-4-methyl-3-(methylamino)azepan-2-one
SMILESCNC1C(=O)N(Cc2cnc[nH]2)CCCC1C
InChIInChI=1S/C12H20N4O/c1-9-4-3-5-16(12(17)11(9)13-2)7-10-6-14-8-15-10/h6,8-9,11,13H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyKBXXYMWTGQRFRJ-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.76
Rot. Bonds3

About 1-(1H-imidazol-5-ylmethyl)-4-methyl-3-(methylamino)azepan-2-one

1-(1H-imidazol-5-ylmethyl)-4-methyl-3-(methylamino)azepan-2-one (PubChem CID 59734957) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-4-methyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-4-methyl-3-(methylamino)azepan-2-one
PubChem CID59734957
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-(1H-imidazol-5-ylmethyl)-4-methyl-3-(methylamino)azepan-2-one
SMILESCNC1C(=O)N(Cc2cnc[nH]2)CCCC1C
InChIInChI=1S/C12H20N4O/c1-9-4-3-5-16(12(17)11(9)13-2)7-10-6-14-8-15-10/h6,8-9,11,13H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyKBXXYMWTGQRFRJ-UHFFFAOYSA-N
XLogP0.76
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
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-ylmethyl)-4-methyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-methyl-3-(methylamino)azepan-2-one (CID 59734957) is 1-(1H-imidazol-5-ylmethyl)-4-methyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-4-methyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-4-methyl-3-(methylamino)azepan-2-one is CNC1C(=O)N(Cc2cnc[nH]2)CCCC1C.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-4-methyl-3-(methylamino)azepan-2-one?
The InChIKey is KBXXYMWTGQRFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-9-4-3-5-16(12(17)11(9)13-2)7-10-6-14-8-15-10/h6,8-9,11,13H,3-5,7H2,1-2H3,(H,14,15).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-4-methyl-3-(methylamino)azepan-2-one?
1-(1H-imidazol-5-ylmethyl)-4-methyl-3-(methylamino)azepan-2-one has a molecular weight of 236.32 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylmethyl)-4-methyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 59734957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).