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

C14H19N5O — CID 24761335

IUPAC4-(2-azidoethyl)-1-benzyl-1,4-diazepan-5-one
SMILES[N-]=[N+]=NCCN1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C14H19N5O/c15-17-16-7-9-19-11-10-18(8-6-14(19)20)12-13-4-2-1-3-5-13/h1-5H,6-12H2
InChIKeyUCRLLEIDKLUFMZ-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.03
Rot. Bonds5

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

4-(2-azidoethyl)-1-benzyl-1,4-diazepan-5-one (PubChem CID 24761335) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-(2-azidoethyl)-1-benzyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(2-azidoethyl)-1-benzyl-1,4-diazepan-5-one
PubChem CID24761335
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name4-(2-azidoethyl)-1-benzyl-1,4-diazepan-5-one
SMILES[N-]=[N+]=NCCN1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C14H19N5O/c15-17-16-7-9-19-11-10-18(8-6-14(19)20)12-13-4-2-1-3-5-13/h1-5H,6-12H2
InChIKeyUCRLLEIDKLUFMZ-UHFFFAOYSA-N
XLogP2.03
TPSA72.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azidoethyl)-1-benzyl-1,4-diazepan-5-one?
The IUPAC name of 4-(2-azidoethyl)-1-benzyl-1,4-diazepan-5-one (CID 24761335) is 4-(2-azidoethyl)-1-benzyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(2-azidoethyl)-1-benzyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(2-azidoethyl)-1-benzyl-1,4-diazepan-5-one is [N-]=[N+]=NCCN1CCN(Cc2ccccc2)CCC1=O.
What is the InChIKey of 4-(2-azidoethyl)-1-benzyl-1,4-diazepan-5-one?
The InChIKey is UCRLLEIDKLUFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c15-17-16-7-9-19-11-10-18(8-6-14(19)20)12-13-4-2-1-3-5-13/h1-5H,6-12H2.
What are the key properties of 4-(2-azidoethyl)-1-benzyl-1,4-diazepan-5-one?
4-(2-azidoethyl)-1-benzyl-1,4-diazepan-5-one has a molecular weight of 273.34 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidoethyl)-1-benzyl-1,4-diazepan-5-one is sourced from PubChem (CID 24761335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).