4-[(1S)-2-azido-1-phenylethyl]-1-methyl-1,4-diazepan-5-one

C14H19N5O — CID 24761227

IUPAC4-[(1S)-2-azido-1-phenylethyl]-1-methyl-1,4-diazepan-5-one
SMILESCN1CCC(=O)N([C@H](CN=[N+]=[N-])c2ccccc2)CC1
InChIInChI=1S/C14H19N5O/c1-18-8-7-14(20)19(10-9-18)13(11-16-17-15)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m1/s1
InChIKeyNNVJSATXHDIBMW-CYBMUJFWSA-N
MW273.34 g/mol
LogP2.20
Rot. Bonds4

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

4-[(1S)-2-azido-1-phenylethyl]-1-methyl-1,4-diazepan-5-one (PubChem CID 24761227) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[(1S)-2-azido-1-phenylethyl]-1-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(1S)-2-azido-1-phenylethyl]-1-methyl-1,4-diazepan-5-one
PubChem CID24761227
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name4-[(1S)-2-azido-1-phenylethyl]-1-methyl-1,4-diazepan-5-one
SMILESCN1CCC(=O)N([C@H](CN=[N+]=[N-])c2ccccc2)CC1
InChIInChI=1S/C14H19N5O/c1-18-8-7-14(20)19(10-9-18)13(11-16-17-15)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m1/s1
InChIKeyNNVJSATXHDIBMW-CYBMUJFWSA-N
XLogP2.20
TPSA72.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.20
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-[(1S)-2-azido-1-phenylethyl]-1-methyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(1S)-2-azido-1-phenylethyl]-1-methyl-1,4-diazepan-5-one (CID 24761227) is 4-[(1S)-2-azido-1-phenylethyl]-1-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(1S)-2-azido-1-phenylethyl]-1-methyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(1S)-2-azido-1-phenylethyl]-1-methyl-1,4-diazepan-5-one is CN1CCC(=O)N([C@H](CN=[N+]=[N-])c2ccccc2)CC1.
What is the InChIKey of 4-[(1S)-2-azido-1-phenylethyl]-1-methyl-1,4-diazepan-5-one?
The InChIKey is NNVJSATXHDIBMW-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19N5O/c1-18-8-7-14(20)19(10-9-18)13(11-16-17-15)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m1/s1.
What are the key properties of 4-[(1S)-2-azido-1-phenylethyl]-1-methyl-1,4-diazepan-5-one?
4-[(1S)-2-azido-1-phenylethyl]-1-methyl-1,4-diazepan-5-one has a molecular weight of 273.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-azido-1-phenylethyl]-1-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 24761227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).