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

C14H20N2O3 — CID 110796632

IUPAC1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C14H20N2O3/c1-2-5-13(17)15-7-4-8-16(10-9-15)14(18)12-6-3-11-19-12/h3,6,11H,2,4-5,7-10H2,1H3
InChIKeyZPRINGCVCROUAM-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.75
Rot. Bonds3

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

1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110796632) 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]butan-1-one.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID110796632
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C14H20N2O3/c1-2-5-13(17)15-7-4-8-16(10-9-15)14(18)12-6-3-11-19-12/h3,6,11H,2,4-5,7-10H2,1H3
InChIKeyZPRINGCVCROUAM-UHFFFAOYSA-N
XLogP1.75
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797620
N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-N-propylacetamide
CID 113114982
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108544711
3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030070
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
CID 72868067
tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543198
azepan-1-yl(furan-2-yl)methanone
CID 5200992
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 1452094
1-(azepan-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 78789970
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110807831
N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]butanamide
CID 7333667

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one (CID 110796632) is 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is ZPRINGCVCROUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-5-13(17)15-7-4-8-16(10-9-15)14(18)12-6-3-11-19-12/h3,6,11H,2,4-5,7-10H2,1H3.
What are the key properties of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 264.32 g/mol, XLogP of 1.75, 3 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]butan-1-one is sourced from PubChem (CID 110796632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).