1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone

C12H20N4O2 — CID 72858575

IUPAC1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2nccn2C)CC(O)C1
InChIInChI=1S/C12H20N4O2/c1-10(17)16-6-5-15(7-11(18)8-16)9-12-13-3-4-14(12)2/h3-4,11,18H,5-9H2,1-2H3
InChIKeyRBWWWCGHSTYOKX-UHFFFAOYSA-N
MW252.32 g/mol
LogP-0.55
Rot. Bonds2

About 1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone

1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 72858575) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID72858575
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2nccn2C)CC(O)C1
InChIInChI=1S/C12H20N4O2/c1-10(17)16-6-5-15(7-11(18)8-16)9-12-13-3-4-14(12)2/h3-4,11,18H,5-9H2,1-2H3
InChIKeyRBWWWCGHSTYOKX-UHFFFAOYSA-N
XLogP-0.55
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 72858575) is 1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2nccn2C)CC(O)C1.
What is the InChIKey of 1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is RBWWWCGHSTYOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-10(17)16-6-5-15(7-11(18)8-16)9-12-13-3-4-14(12)2/h3-4,11,18H,5-9H2,1-2H3.
What are the key properties of 1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 252.32 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 72858575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).