1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

C14H20N2O3 — CID 110796817

IUPAC1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C14H20N2O3/c1-11(2)13(17)15-6-4-7-16(9-8-15)14(18)12-5-3-10-19-12/h3,5,10-11H,4,6-9H2,1-2H3
InChIKeyBEYXEXQULVOGPP-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.61
Rot. Bonds2

About 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 110796817) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID110796817
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C14H20N2O3/c1-11(2)13(17)15-6-4-7-16(9-8-15)14(18)12-5-3-10-19-12/h3,5,10-11H,4,6-9H2,1-2H3
InChIKeyBEYXEXQULVOGPP-UHFFFAOYSA-N
XLogP1.61
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl(furan-2-yl)methanone
CID 5200992
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110798012
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544727
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958407
2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51305621
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119673057
furan-2-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 21026314
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110807785
3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxo-N-propan-2-ylpropanamide
CID 108940840
2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 78761813
3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119673047

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 110796817) is 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is BEYXEXQULVOGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-11(2)13(17)15-6-4-7-16(9-8-15)14(18)12-5-3-10-19-12/h3,5,10-11H,4,6-9H2,1-2H3.
What are the key properties of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 264.32 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110796817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).