4-[4-[[(2S)-2-pyridin-4-ylazepan-1-yl]methyl]phenyl]piperazin-2-one

C22H28N4O — CID 97332093

IUPAC4-[4-[[(2S)-2-pyridin-4-ylazepan-1-yl]methyl]phenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(CN3CCCCC[C@H]3c3ccncc3)cc2)CCN1
InChIInChI=1S/C22H28N4O/c27-22-17-25(15-13-24-22)20-7-5-18(6-8-20)16-26-14-3-1-2-4-21(26)19-9-11-23-12-10-19/h5-12,21H,1-4,13-17H2,(H,24,27)/t21-/m0/s1
InChIKeyKOYZJGJXPMATNK-NRFANRHFSA-N
MW364.49 g/mol
LogP3.14
Rot. Bonds4

About 4-[4-[[(2S)-2-pyridin-4-ylazepan-1-yl]methyl]phenyl]piperazin-2-one

4-[4-[[(2S)-2-pyridin-4-ylazepan-1-yl]methyl]phenyl]piperazin-2-one (PubChem CID 97332093) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[4-[[(2S)-2-pyridin-4-ylazepan-1-yl]methyl]phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[[(2S)-2-pyridin-4-ylazepan-1-yl]methyl]phenyl]piperazin-2-one
PubChem CID97332093
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name4-[4-[[(2S)-2-pyridin-4-ylazepan-1-yl]methyl]phenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(CN3CCCCC[C@H]3c3ccncc3)cc2)CCN1
InChIInChI=1S/C22H28N4O/c27-22-17-25(15-13-24-22)20-7-5-18(6-8-20)16-26-14-3-1-2-4-21(26)19-9-11-23-12-10-19/h5-12,21H,1-4,13-17H2,(H,24,27)/t21-/m0/s1
InChIKeyKOYZJGJXPMATNK-NRFANRHFSA-N
XLogP3.14
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-2-pyridin-4-ylazepan-1-yl]methyl]phenyl]piperazin-2-one?
The IUPAC name of 4-[4-[[(2S)-2-pyridin-4-ylazepan-1-yl]methyl]phenyl]piperazin-2-one (CID 97332093) is 4-[4-[[(2S)-2-pyridin-4-ylazepan-1-yl]methyl]phenyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[[(2S)-2-pyridin-4-ylazepan-1-yl]methyl]phenyl]piperazin-2-one?
The canonical SMILES for 4-[4-[[(2S)-2-pyridin-4-ylazepan-1-yl]methyl]phenyl]piperazin-2-one is O=C1CN(c2ccc(CN3CCCCC[C@H]3c3ccncc3)cc2)CCN1.
What is the InChIKey of 4-[4-[[(2S)-2-pyridin-4-ylazepan-1-yl]methyl]phenyl]piperazin-2-one?
The InChIKey is KOYZJGJXPMATNK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N4O/c27-22-17-25(15-13-24-22)20-7-5-18(6-8-20)16-26-14-3-1-2-4-21(26)19-9-11-23-12-10-19/h5-12,21H,1-4,13-17H2,(H,24,27)/t21-/m0/s1.
What are the key properties of 4-[4-[[(2S)-2-pyridin-4-ylazepan-1-yl]methyl]phenyl]piperazin-2-one?
4-[4-[[(2S)-2-pyridin-4-ylazepan-1-yl]methyl]phenyl]piperazin-2-one has a molecular weight of 364.49 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S)-2-pyridin-4-ylazepan-1-yl]methyl]phenyl]piperazin-2-one is sourced from PubChem (CID 97332093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).