7-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]azepan-2-one

C20H36N4O — CID 126892638

IUPAC7-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]azepan-2-one
SMILESO=C1CCCCC(CN2CC(N3CCN(C4CCCCC4)CC3)C2)N1
InChIInChI=1S/C20H36N4O/c25-20-9-5-4-6-17(21-20)14-22-15-19(16-22)24-12-10-23(11-13-24)18-7-2-1-3-8-18/h17-19H,1-16H2,(H,21,25)
InChIKeyWAVYNIBDJFLHBD-UHFFFAOYSA-N
MW348.54 g/mol
LogP1.68
Rot. Bonds4

About 7-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]azepan-2-one

7-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]azepan-2-one (PubChem CID 126892638) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 7-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]azepan-2-one
PubChem CID126892638
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name7-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]azepan-2-one
SMILESO=C1CCCCC(CN2CC(N3CCN(C4CCCCC4)CC3)C2)N1
InChIInChI=1S/C20H36N4O/c25-20-9-5-4-6-17(21-20)14-22-15-19(16-22)24-12-10-23(11-13-24)18-7-2-1-3-8-18/h17-19H,1-16H2,(H,21,25)
InChIKeyWAVYNIBDJFLHBD-UHFFFAOYSA-N
XLogP1.68
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]azepan-2-one?
The IUPAC name of 7-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]azepan-2-one (CID 126892638) is 7-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]azepan-2-one.
What is the SMILES notation for 7-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]azepan-2-one?
The canonical SMILES for 7-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]azepan-2-one is O=C1CCCCC(CN2CC(N3CCN(C4CCCCC4)CC3)C2)N1.
What is the InChIKey of 7-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]azepan-2-one?
The InChIKey is WAVYNIBDJFLHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c25-20-9-5-4-6-17(21-20)14-22-15-19(16-22)24-12-10-23(11-13-24)18-7-2-1-3-8-18/h17-19H,1-16H2,(H,21,25).
What are the key properties of 7-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]azepan-2-one?
7-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]azepan-2-one has a molecular weight of 348.54 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]azepan-2-one is sourced from PubChem (CID 126892638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).