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

C17H25N5O — CID 24761225

IUPAC4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1
InChIInChI=1S/C17H25N5O/c1-2-9-21-10-8-17(23)22(12-11-21)16(14-19-20-18)13-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3/t16-/m0/s1
InChIKeyPPSHNPBLICUCOZ-INIZCTEOSA-N
MW315.42 g/mol
LogP2.85
Rot. Bonds7

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

4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one (PubChem CID 24761225) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one
PubChem CID24761225
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1
InChIInChI=1S/C17H25N5O/c1-2-9-21-10-8-17(23)22(12-11-21)16(14-19-20-18)13-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3/t16-/m0/s1
InChIKeyPPSHNPBLICUCOZ-INIZCTEOSA-N
XLogP2.85
TPSA72.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.85
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-propyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one (CID 24761225) is 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one is CCCN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1.
What is the InChIKey of 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one?
The InChIKey is PPSHNPBLICUCOZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N5O/c1-2-9-21-10-8-17(23)22(12-11-21)16(14-19-20-18)13-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3/t16-/m0/s1.
What are the key properties of 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one?
4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one has a molecular weight of 315.42 g/mol, XLogP of 2.85, 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-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 24761225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).