3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile

C14H17N3O — CID 64535956

IUPAC3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile
SMILESN#CC(CN1CCNC(=O)CC1)c1ccccc1
InChIInChI=1S/C14H17N3O/c15-10-13(12-4-2-1-3-5-12)11-17-8-6-14(18)16-7-9-17/h1-5,13H,6-9,11H2,(H,16,18)
InChIKeyCXQKDBAGHHNRLU-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.12
Rot. Bonds3

About 3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile

3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile (PubChem CID 64535956) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile
PubChem CID64535956
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile
SMILESN#CC(CN1CCNC(=O)CC1)c1ccccc1
InChIInChI=1S/C14H17N3O/c15-10-13(12-4-2-1-3-5-12)11-17-8-6-14(18)16-7-9-17/h1-5,13H,6-9,11H2,(H,16,18)
InChIKeyCXQKDBAGHHNRLU-UHFFFAOYSA-N
XLogP1.12
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-amino-2-phenylethyl)-1,4-diazepan-5-one
CID 63771217
3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile
CID 64537353
3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile
CID 64537557
2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 63003932
1-(2-cyano-2-phenylethyl)piperidine-4-carboxamide
CID 64535939
2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 82511750
3-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-phenylpropanenitrile
CID 82696688
1-phenacyl-1,4-diazepan-5-one
CID 63004139
3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile
CID 64536564
3-[(3R)-3-aminopyrrolidin-1-yl]-2-phenylpropanenitrile
CID 115302064
1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one
CID 91058737
1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 55134887

Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile?
The IUPAC name of 3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile (CID 64535956) is 3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile is N#CC(CN1CCNC(=O)CC1)c1ccccc1.
What is the InChIKey of 3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile?
The InChIKey is CXQKDBAGHHNRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c15-10-13(12-4-2-1-3-5-12)11-17-8-6-14(18)16-7-9-17/h1-5,13H,6-9,11H2,(H,16,18).
What are the key properties of 3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile?
3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile has a molecular weight of 243.31 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile is sourced from PubChem (CID 64535956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).