3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile

C22H25N3O2 — CID 24761267

IUPAC3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H25N3O2/c23-15-19-7-4-8-20(13-19)16-24-10-9-22(27)25(12-11-24)21(17-26)14-18-5-2-1-3-6-18/h1-8,13,21,26H,9-12,14,16-17H2/t21-/m0/s1
InChIKeyWJQIYZXFWXLZDC-NRFANRHFSA-N
MW363.46 g/mol
LogP2.20
Rot. Bonds6

About 3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile

3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 24761267) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID24761267
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H25N3O2/c23-15-19-7-4-8-20(13-19)16-24-10-9-22(27)25(12-11-24)21(17-26)14-18-5-2-1-3-6-18/h1-8,13,21,26H,9-12,14,16-17H2/t21-/m0/s1
InChIKeyWJQIYZXFWXLZDC-NRFANRHFSA-N
XLogP2.20
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile (CID 24761267) is 3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is WJQIYZXFWXLZDC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N3O2/c23-15-19-7-4-8-20(13-19)16-24-10-9-22(27)25(12-11-24)21(17-26)14-18-5-2-1-3-6-18/h1-8,13,21,26H,9-12,14,16-17H2/t21-/m0/s1.
What are the key properties of 3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 363.46 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 24761267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).