4-(furan-2-yl)-6-methyl-1,4-diazepan-5-one

C10H14N2O2 — CID 115100363

IUPAC4-(furan-2-yl)-6-methyl-1,4-diazepan-5-one
SMILESCC1CNCCN(c2ccco2)C1=O
InChIInChI=1S/C10H14N2O2/c1-8-7-11-4-5-12(10(8)13)9-3-2-6-14-9/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyCVPXURRHPVKVFK-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.85
Rot. Bonds1

About 4-(furan-2-yl)-6-methyl-1,4-diazepan-5-one

4-(furan-2-yl)-6-methyl-1,4-diazepan-5-one (PubChem CID 115100363) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-(furan-2-yl)-6-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(furan-2-yl)-6-methyl-1,4-diazepan-5-one
PubChem CID115100363
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name4-(furan-2-yl)-6-methyl-1,4-diazepan-5-one
SMILESCC1CNCCN(c2ccco2)C1=O
InChIInChI=1S/C10H14N2O2/c1-8-7-11-4-5-12(10(8)13)9-3-2-6-14-9/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyCVPXURRHPVKVFK-UHFFFAOYSA-N
XLogP0.85
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-6-methyl-1,4-diazepan-5-one?
The IUPAC name of 4-(furan-2-yl)-6-methyl-1,4-diazepan-5-one (CID 115100363) is 4-(furan-2-yl)-6-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(furan-2-yl)-6-methyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(furan-2-yl)-6-methyl-1,4-diazepan-5-one is CC1CNCCN(c2ccco2)C1=O.
What is the InChIKey of 4-(furan-2-yl)-6-methyl-1,4-diazepan-5-one?
The InChIKey is CVPXURRHPVKVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-8-7-11-4-5-12(10(8)13)9-3-2-6-14-9/h2-3,6,8,11H,4-5,7H2,1H3.
What are the key properties of 4-(furan-2-yl)-6-methyl-1,4-diazepan-5-one?
4-(furan-2-yl)-6-methyl-1,4-diazepan-5-one has a molecular weight of 194.23 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-6-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 115100363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).