5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one

C24H29N3O3 — CID 126463940

IUPAC5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one
SMILESO=C1CCC(N2CCN(c3ccccc3)C(=O)C2)CCN1CCOc1ccccc1
InChIInChI=1S/C24H29N3O3/c28-23-12-11-20(13-14-25(23)17-18-30-22-9-5-2-6-10-22)26-15-16-27(24(29)19-26)21-7-3-1-4-8-21/h1-10,20H,11-19H2
InChIKeyPEAOJANOJZSWHG-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.80
Rot. Bonds6

About 5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one

5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one (PubChem CID 126463940) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one.

Molecular Properties

Compound Name5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one
PubChem CID126463940
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one
SMILESO=C1CCC(N2CCN(c3ccccc3)C(=O)C2)CCN1CCOc1ccccc1
InChIInChI=1S/C24H29N3O3/c28-23-12-11-20(13-14-25(23)17-18-30-22-9-5-2-6-10-22)26-15-16-27(24(29)19-26)21-7-3-1-4-8-21/h1-10,20H,11-19H2
InChIKeyPEAOJANOJZSWHG-UHFFFAOYSA-N
XLogP2.80
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-phenoxyethyl)azepan-2-one
CID 10513813
1-cyclopentyl-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one
CID 42463040
1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one
CID 45184997
1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94711360
4-(oxolan-3-yl)-1-phenylpiperazin-2-one
CID 131900443
1-phenyl-4-(thiolan-3-yl)piperazin-2-one
CID 131942443
2-oxo-1-(2-phenoxyethyl)piperidine-4-carbonitrile
CID 116820331
1-[2-(4-phenylphenoxy)ethyl]pyrrolidin-2-one
CID 94702209
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
CID 42501749
1-(2-naphthalen-2-yloxyethyl)pyrrolidin-2-one
CID 82132102
8-amino-2-(2-phenoxyethyl)-2-azaspiro[4.5]decan-3-one
CID 177341131
5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one
CID 24789391

Frequently Asked Questions

What is the IUPAC name of 5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one?
The IUPAC name of 5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one (CID 126463940) is 5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one.
What is the SMILES notation for 5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one?
The canonical SMILES for 5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one is O=C1CCC(N2CCN(c3ccccc3)C(=O)C2)CCN1CCOc1ccccc1.
What is the InChIKey of 5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one?
The InChIKey is PEAOJANOJZSWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-23-12-11-20(13-14-25(23)17-18-30-22-9-5-2-6-10-22)26-15-16-27(24(29)19-26)21-7-3-1-4-8-21/h1-10,20H,11-19H2.
What are the key properties of 5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one?
5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one has a molecular weight of 407.51 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one is sourced from PubChem (CID 126463940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).