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

C21H25N5O — CID 24766932

IUPAC4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-benzyl-1,4-diazepan-5-one
SMILES[N-]=[N+]=NC[C@H](Cc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C21H25N5O/c22-24-23-16-20(15-18-7-3-1-4-8-18)26-14-13-25(12-11-21(26)27)17-19-9-5-2-6-10-19/h1-10,20H,11-17H2/t20-/m0/s1
InChIKeyAEINWPVIDHTFFM-FQEVSTJZSA-N
MW363.46 g/mol
LogP3.64
Rot. Bonds7

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

4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-benzyl-1,4-diazepan-5-one (PubChem CID 24766932) has the molecular formula C21H25N5O and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-benzyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-benzyl-1,4-diazepan-5-one
PubChem CID24766932
Molecular FormulaC21H25N5O
Molecular Weight363.46 g/mol
Exact Mass363.21
IUPAC Name4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-benzyl-1,4-diazepan-5-one
SMILES[N-]=[N+]=NC[C@H](Cc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C21H25N5O/c22-24-23-16-20(15-18-7-3-1-4-8-18)26-14-13-25(12-11-21(26)27)17-19-9-5-2-6-10-19/h1-10,20H,11-17H2/t20-/m0/s1
InChIKeyAEINWPVIDHTFFM-FQEVSTJZSA-N
XLogP3.64
TPSA72.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.64
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-[(2S)-1-azido-3-phenylpropan-2-yl]-1-benzyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-benzyl-1,4-diazepan-5-one (CID 24766932) is 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-benzyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-benzyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-benzyl-1,4-diazepan-5-one is [N-]=[N+]=NC[C@H](Cc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O.
What is the InChIKey of 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-benzyl-1,4-diazepan-5-one?
The InChIKey is AEINWPVIDHTFFM-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25N5O/c22-24-23-16-20(15-18-7-3-1-4-8-18)26-14-13-25(12-11-21(26)27)17-19-9-5-2-6-10-19/h1-10,20H,11-17H2/t20-/m0/s1.
What are the key properties of 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-benzyl-1,4-diazepan-5-one?
4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-benzyl-1,4-diazepan-5-one has a molecular weight of 363.46 g/mol, XLogP of 3.64, 7 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-benzyl-1,4-diazepan-5-one is sourced from PubChem (CID 24766932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).