1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione

C17H28N2O3 — CID 108544689

IUPAC1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C17H28N2O3/c1-14(20)8-9-16(21)18-10-5-11-19(13-12-18)17(22)15-6-3-2-4-7-15/h15H,2-13H2,1H3
InChIKeyUJLXSYXSKIPXDB-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.00
Rot. Bonds4

About 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione

1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione (PubChem CID 108544689) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione
PubChem CID108544689
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C17H28N2O3/c1-14(20)8-9-16(21)18-10-5-11-19(13-12-18)17(22)15-6-3-2-4-7-15/h15H,2-13H2,1H3
InChIKeyUJLXSYXSKIPXDB-UHFFFAOYSA-N
XLogP2.00
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione with MolForge

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Related Compounds

aziridin-1-yl(cyclohexyl)methanone
CID 2309619
cycloheptyl(pyrrolidin-1-yl)methanone
CID 62778687
cyclohexyl(piperidin-1-yl)methanone
CID 12760854
methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110796986
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796478
3-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 110665012
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797304
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione
CID 54876750
1-(azepan-1-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethanone
CID 46295186
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 110797482

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione (CID 108544689) is 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CCCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione?
The InChIKey is UJLXSYXSKIPXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-14(20)8-9-16(21)18-10-5-11-19(13-12-18)17(22)15-6-3-2-4-7-15/h15H,2-13H2,1H3.
What are the key properties of 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione?
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione has a molecular weight of 308.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione is sourced from PubChem (CID 108544689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).