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

C21H23N3O2 — CID 24761322

IUPAC3-[[4-[(1S)-2-hydroxy-1-phenylethyl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(=O)N([C@H](CO)c3ccccc3)CC2)c1
InChIInChI=1S/C21H23N3O2/c22-14-17-5-4-6-18(13-17)15-23-10-9-21(26)24(12-11-23)20(16-25)19-7-2-1-3-8-19/h1-8,13,20,25H,9-12,15-16H2/t20-/m1/s1
InChIKeyLRYGOSLHXMDDBW-HXUWFJFHSA-N
MW349.43 g/mol
LogP2.33
Rot. Bonds5

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

3-[[4-[(1S)-2-hydroxy-1-phenylethyl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 24761322) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[[4-[(1S)-2-hydroxy-1-phenylethyl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(1S)-2-hydroxy-1-phenylethyl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID24761322
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[[4-[(1S)-2-hydroxy-1-phenylethyl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(=O)N([C@H](CO)c3ccccc3)CC2)c1
InChIInChI=1S/C21H23N3O2/c22-14-17-5-4-6-18(13-17)15-23-10-9-21(26)24(12-11-23)20(16-25)19-7-2-1-3-8-19/h1-8,13,20,25H,9-12,15-16H2/t20-/m1/s1
InChIKeyLRYGOSLHXMDDBW-HXUWFJFHSA-N
XLogP2.33
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-2-hydroxy-1-phenylethyl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[(1S)-2-hydroxy-1-phenylethyl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile (CID 24761322) is 3-[[4-[(1S)-2-hydroxy-1-phenylethyl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[(1S)-2-hydroxy-1-phenylethyl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[(1S)-2-hydroxy-1-phenylethyl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC(=O)N([C@H](CO)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[[4-[(1S)-2-hydroxy-1-phenylethyl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is LRYGOSLHXMDDBW-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23N3O2/c22-14-17-5-4-6-18(13-17)15-23-10-9-21(26)24(12-11-23)20(16-25)19-7-2-1-3-8-19/h1-8,13,20,25H,9-12,15-16H2/t20-/m1/s1.
What are the key properties of 3-[[4-[(1S)-2-hydroxy-1-phenylethyl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
3-[[4-[(1S)-2-hydroxy-1-phenylethyl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 349.43 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S)-2-hydroxy-1-phenylethyl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 24761322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).