4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one

C21H26N2O2 — CID 24793500

IUPAC4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(CCc2ccccc2)CCN1[C@H](CO)c1ccccc1
InChIInChI=1S/C21H26N2O2/c24-17-20(19-9-5-2-6-10-19)23-16-15-22(14-12-21(23)25)13-11-18-7-3-1-4-8-18/h1-10,20,24H,11-17H2/t20-/m1/s1
InChIKeyCWQVPCLMNZAWNF-HXUWFJFHSA-N
MW338.45 g/mol
LogP2.50
Rot. Bonds6

About 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one

4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one (PubChem CID 24793500) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one
PubChem CID24793500
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(CCc2ccccc2)CCN1[C@H](CO)c1ccccc1
InChIInChI=1S/C21H26N2O2/c24-17-20(19-9-5-2-6-10-19)23-16-15-22(14-12-21(23)25)13-11-18-7-3-1-4-8-18/h1-10,20,24H,11-17H2/t20-/m1/s1
InChIKeyCWQVPCLMNZAWNF-HXUWFJFHSA-N
XLogP2.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N1,N3-Bis[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethylpropanediamide
CID 24209868
1-heptyl-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
CID 24761262
3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 24761267
4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
CID 24761275
1-[(4-bromophenyl)methyl]-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one
CID 24761277
4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one
CID 24761278
4-[(1S)-2-hydroxy-1-phenylethyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one
CID 24761281
1-[(4-hydroxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
CID 24761303
3-[[4-[(1S)-2-hydroxy-1-phenylethyl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 24761322
4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one
CID 24793762
2-[(3S)-3,4-dibenzyl-1,4-diazepan-1-yl]-2-phenylethanol
CID 137636756
2-[(3R)-3,4-dibenzyl-1,4-diazepan-1-yl]-2-phenylethanol
CID 137642257

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one (CID 24793500) is 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one is O=C1CCN(CCc2ccccc2)CCN1[C@H](CO)c1ccccc1.
What is the InChIKey of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one?
The InChIKey is CWQVPCLMNZAWNF-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26N2O2/c24-17-20(19-9-5-2-6-10-19)23-16-15-22(14-12-21(23)25)13-11-18-7-3-1-4-8-18/h1-10,20,24H,11-17H2/t20-/m1/s1.
What are the key properties of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one?
4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one has a molecular weight of 338.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 24793500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).