1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone

C22H28N2O3 — CID 110807831

IUPAC1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
SMILESCc1cc(C)c(C)c(CC(=O)N2CCCN(C(=O)c3ccco3)CC2)c1C
InChIInChI=1S/C22H28N2O3/c1-15-13-16(2)18(4)19(17(15)3)14-21(25)23-8-6-9-24(11-10-23)22(26)20-7-5-12-27-20/h5,7,12-13H,6,8-11,14H2,1-4H3
InChIKeyVWYHENQIJUOEJO-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.43
Rot. Bonds3

About 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone

1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone (PubChem CID 110807831) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
PubChem CID110807831
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
SMILESCc1cc(C)c(C)c(CC(=O)N2CCCN(C(=O)c3ccco3)CC2)c1C
InChIInChI=1S/C22H28N2O3/c1-15-13-16(2)18(4)19(17(15)3)14-21(25)23-8-6-9-24(11-10-23)22(26)20-7-5-12-27-20/h5,7,12-13H,6,8-11,14H2,1-4H3
InChIKeyVWYHENQIJUOEJO-UHFFFAOYSA-N
XLogP3.43
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 110801925
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
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-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 74245928
methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797620
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108544711
azepan-1-yl(furan-2-yl)methanone
CID 5200992
1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110815666
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38910909
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methylphenyl)butane-1,4-dione
CID 110414523
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone?
The IUPAC name of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone (CID 110807831) is 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone?
The canonical SMILES for 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone is Cc1cc(C)c(C)c(CC(=O)N2CCCN(C(=O)c3ccco3)CC2)c1C.
What is the InChIKey of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone?
The InChIKey is VWYHENQIJUOEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15-13-16(2)18(4)19(17(15)3)14-21(25)23-8-6-9-24(11-10-23)22(26)20-7-5-12-27-20/h5,7,12-13H,6,8-11,14H2,1-4H3.
What are the key properties of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone?
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone has a molecular weight of 368.48 g/mol, XLogP of 3.43, 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]-2-(2,3,5,6-tetramethylphenyl)ethanone is sourced from PubChem (CID 110807831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).