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

C18H27N5O — CID 24761348

IUPAC4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1
InChIInChI=1S/C18H27N5O/c1-15(2)14-22-9-8-18(24)23(11-10-22)17(13-20-21-19)12-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3/t17-/m0/s1
InChIKeyRKSQLZOINYXIFC-KRWDZBQOSA-N
MW329.45 g/mol
LogP3.10
Rot. Bonds7

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

4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one (PubChem CID 24761348) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one
PubChem CID24761348
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1
InChIInChI=1S/C18H27N5O/c1-15(2)14-22-9-8-18(24)23(11-10-22)17(13-20-21-19)12-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3/t17-/m0/s1
InChIKeyRKSQLZOINYXIFC-KRWDZBQOSA-N
XLogP3.10
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 ≤ 53.10
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

Azaprocin
CID 6433185
3,8-Diazabicyclo(3.2.1)octane, 8-cinnamyl-3-propionyl-
CID 6433297
4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one
CID 24761225
(3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile
CID 24761231
(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
(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
2,3-Diphenyl-1-(4-propan-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 71462298
1-[3-(3-Phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 9942
3-Cinnamyl-8-propionyldiazabicyclo[3.2.1]octane
CID 20055308
(3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile
CID 24761233

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one (CID 24761348) is 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one is CC(C)CN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1.
What is the InChIKey of 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
The InChIKey is RKSQLZOINYXIFC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27N5O/c1-15(2)14-22-9-8-18(24)23(11-10-22)17(13-20-21-19)12-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one has a molecular weight of 329.45 g/mol, XLogP of 3.10, 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-(2-methylpropyl)-1,4-diazepan-5-one is sourced from PubChem (CID 24761348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).