4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one

C15H21N5O — CID 24761248

IUPAC4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one
SMILESCN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1
InChIInChI=1S/C15H21N5O/c1-19-8-7-15(21)20(10-9-19)14(12-17-18-16)11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/t14-/m0/s1
InChIKeyARXQJEFGTJOFTM-AWEZNQCLSA-N
MW287.37 g/mol
LogP2.07
Rot. Bonds5

About 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one

4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one (PubChem CID 24761248) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one
PubChem CID24761248
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one
SMILESCN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1
InChIInChI=1S/C15H21N5O/c1-19-8-7-15(21)20(10-9-19)14(12-17-18-16)11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/t14-/m0/s1
InChIKeyARXQJEFGTJOFTM-AWEZNQCLSA-N
XLogP2.07
TPSA72.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one (CID 24761248) is 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one is CN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1.
What is the InChIKey of 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one?
The InChIKey is ARXQJEFGTJOFTM-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21N5O/c1-19-8-7-15(21)20(10-9-19)14(12-17-18-16)11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/t14-/m0/s1.
What are the key properties of 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one?
4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one has a molecular weight of 287.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 24761248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).