4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one

C15H21N5O — CID 24761269

IUPAC4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one
SMILES[N-]=[N+]=NCCN1CCN(CCc2ccccc2)CCC1=O
InChIInChI=1S/C15H21N5O/c16-18-17-8-11-20-13-12-19(10-7-15(20)21)9-6-14-4-2-1-3-5-14/h1-5H,6-13H2
InChIKeyJAJLLRXNEXRQMF-UHFFFAOYSA-N
MW287.37 g/mol
LogP2.07
Rot. Bonds6

About 4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one

4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one (PubChem CID 24761269) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one
PubChem CID24761269
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one
SMILES[N-]=[N+]=NCCN1CCN(CCc2ccccc2)CCC1=O
InChIInChI=1S/C15H21N5O/c16-18-17-8-11-20-13-12-19(10-7-15(20)21)9-6-14-4-2-1-3-5-14/h1-5H,6-13H2
InChIKeyJAJLLRXNEXRQMF-UHFFFAOYSA-N
XLogP2.07
TPSA72.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Benzyl-1,4-diazepan-5-one
CID 239726
4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one
CID 24761225
(3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile
CID 24761231
(3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile
CID 24761232
4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one
CID 24761248
4-(2-Hydroxyethyl)-1-(3-phenylpropyl)-1,4-diazepan-5-one
CID 24761257
(5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one
CID 24793503
4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one
CID 25011538
4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one
CID 44169938
4-[(2-Methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one
CID 52944173
1,4-Bis(3-phenylpropanoyl)-1,4-diazepane
CID 1013543
3-(4-Benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile
CID 6499872

Frequently Asked Questions

What is the IUPAC name of 4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one?
The IUPAC name of 4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one (CID 24761269) is 4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one is [N-]=[N+]=NCCN1CCN(CCc2ccccc2)CCC1=O.
What is the InChIKey of 4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one?
The InChIKey is JAJLLRXNEXRQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c16-18-17-8-11-20-13-12-19(10-7-15(20)21)9-6-14-4-2-1-3-5-14/h1-5H,6-13H2.
What are the key properties of 4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one?
4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one has a molecular weight of 287.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidoethyl)-1-(2-phenylethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 24761269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).