1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-5-yl)ethanone

C15H20N4O3 — CID 74240583

IUPAC1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-5-yl)ethanone
SMILESO=C(Cc1cnc[nH]1)N1CCN(Cc2ccco2)CC(O)C1
InChIInChI=1S/C15H20N4O3/c20-13-8-18(10-14-2-1-5-22-14)3-4-19(9-13)15(21)6-12-7-16-11-17-12/h1-2,5,7,11,13,20H,3-4,6,8-10H2,(H,16,17)
InChIKeyHYXNOBHKYXKZLZ-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.25
Rot. Bonds4

About 1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-5-yl)ethanone

1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-5-yl)ethanone (PubChem CID 74240583) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-5-yl)ethanone
PubChem CID74240583
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-5-yl)ethanone
SMILESO=C(Cc1cnc[nH]1)N1CCN(Cc2ccco2)CC(O)C1
InChIInChI=1S/C15H20N4O3/c20-13-8-18(10-14-2-1-5-22-14)3-4-19(9-13)15(21)6-12-7-16-11-17-12/h1-2,5,7,11,13,20H,3-4,6,8-10H2,(H,16,17)
InChIKeyHYXNOBHKYXKZLZ-UHFFFAOYSA-N
XLogP0.25
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-5-yl)ethanone?
The IUPAC name of 1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-5-yl)ethanone (CID 74240583) is 1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-5-yl)ethanone.
What is the SMILES notation for 1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-5-yl)ethanone?
The canonical SMILES for 1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-5-yl)ethanone is O=C(Cc1cnc[nH]1)N1CCN(Cc2ccco2)CC(O)C1.
What is the InChIKey of 1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-5-yl)ethanone?
The InChIKey is HYXNOBHKYXKZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c20-13-8-18(10-14-2-1-5-22-14)3-4-19(9-13)15(21)6-12-7-16-11-17-12/h1-2,5,7,11,13,20H,3-4,6,8-10H2,(H,16,17).
What are the key properties of 1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-5-yl)ethanone?
1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-5-yl)ethanone has a molecular weight of 304.35 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-5-yl)ethanone is sourced from PubChem (CID 74240583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).