3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile

C22H25N3O — CID 95552289

IUPAC3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCC[C@H]1CN(Cc2cccc(C#N)c2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H25N3O/c1-2-21-17-24(15-20-10-6-9-19(13-20)14-23)12-11-22(26)25(21)16-18-7-4-3-5-8-18/h3-10,13,21H,2,11-12,15-17H2,1H3/t21-/m0/s1
InChIKeyOZNWIZAJNDMVEG-NRFANRHFSA-N
MW347.46 g/mol
LogP3.57
Rot. Bonds5

About 3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile

3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 95552289) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID95552289
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCC[C@H]1CN(Cc2cccc(C#N)c2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H25N3O/c1-2-21-17-24(15-20-10-6-9-19(13-20)14-23)12-11-22(26)25(21)16-18-7-4-3-5-8-18/h3-10,13,21H,2,11-12,15-17H2,1H3/t21-/m0/s1
InChIKeyOZNWIZAJNDMVEG-NRFANRHFSA-N
XLogP3.57
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104
(3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 95555143
6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
CID 56880544
6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile
CID 95549187
2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 95444816
4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one
CID 56868649
4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one
CID 56862102
4-benzyl-3-ethyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-5-one
CID 56866352
(3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one
CID 95556771
4-benzyl-3-ethyl-1-[3-(4-methylpyrazol-1-yl)propyl]-1,4-diazepan-5-one
CID 56869740
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
(3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one
CID 95402715

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile (CID 95552289) is 3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile is CC[C@H]1CN(Cc2cccc(C#N)c2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is OZNWIZAJNDMVEG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N3O/c1-2-21-17-24(15-20-10-6-9-19(13-20)14-23)12-11-22(26)25(21)16-18-7-4-3-5-8-18/h3-10,13,21H,2,11-12,15-17H2,1H3/t21-/m0/s1.
What are the key properties of 3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 347.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 95552289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).