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

C18H27N5O — CID 24761305

IUPAC4-[(2S)-1-azido-4-methylpentan-2-yl]-1-benzyl-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CN=[N+]=[N-])N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C18H27N5O/c1-15(2)12-17(13-20-21-19)23-11-10-22(9-8-18(23)24)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3/t17-/m0/s1
InChIKeyLWJGQEMCXCVVPG-KRWDZBQOSA-N
MW329.45 g/mol
LogP3.45
Rot. Bonds7

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

4-[(2S)-1-azido-4-methylpentan-2-yl]-1-benzyl-1,4-diazepan-5-one (PubChem CID 24761305) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-benzyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-azido-4-methylpentan-2-yl]-1-benzyl-1,4-diazepan-5-one
PubChem CID24761305
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name4-[(2S)-1-azido-4-methylpentan-2-yl]-1-benzyl-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CN=[N+]=[N-])N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C18H27N5O/c1-15(2)12-17(13-20-21-19)23-11-10-22(9-8-18(23)24)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3/t17-/m0/s1
InChIKeyLWJGQEMCXCVVPG-KRWDZBQOSA-N
XLogP3.45
TPSA72.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.45
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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Related Compounds

Tebutam
CID 92299
1-(4-Benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide
CID 71524039
1-Benzyl-1,4-diazepan-5-one
CID 239726
N-Benzyl-N-methylisobutyramide
CID 4278282
N,N'-Dibenzyl-N,N'-diisopropyl-malonamide
CID 3868220
4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one
CID 24761225
(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
(3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile
CID 24766933
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-benzyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-benzyl-1,4-diazepan-5-one (CID 24761305) is 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-benzyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-benzyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-benzyl-1,4-diazepan-5-one is CC(C)C[C@@H](CN=[N+]=[N-])N1CCN(Cc2ccccc2)CCC1=O.
What is the InChIKey of 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-benzyl-1,4-diazepan-5-one?
The InChIKey is LWJGQEMCXCVVPG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27N5O/c1-15(2)12-17(13-20-21-19)23-11-10-22(9-8-18(23)24)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-benzyl-1,4-diazepan-5-one?
4-[(2S)-1-azido-4-methylpentan-2-yl]-1-benzyl-1,4-diazepan-5-one has a molecular weight of 329.45 g/mol, XLogP of 3.45, 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-4-methylpentan-2-yl]-1-benzyl-1,4-diazepan-5-one is sourced from PubChem (CID 24761305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).