(2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one

C11H9FN4O2 — CID 102340546

IUPAC(2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one
SMILES[N-]=[N+]=NC[C@@H]1CN=C(c2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C11H9FN4O2/c12-8-3-1-7(2-4-8)10-11(17)18-9(5-14-10)6-15-16-13/h1-4,9H,5-6H2/t9-/m0/s1
InChIKeyNSDGGROXCBWLEG-VIFPVBQESA-N
MW248.22 g/mol
LogP1.85
Rot. Bonds3

About (2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one

(2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one (PubChem CID 102340546) has the molecular formula C11H9FN4O2 and a molecular weight of 248.22 g/mol. Its IUPAC name is (2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one.

Molecular Properties

Compound Name(2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one
PubChem CID102340546
Molecular FormulaC11H9FN4O2
Molecular Weight248.22 g/mol
Exact Mass248.07
IUPAC Name(2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one
SMILES[N-]=[N+]=NC[C@@H]1CN=C(c2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C11H9FN4O2/c12-8-3-1-7(2-4-8)10-11(17)18-9(5-14-10)6-15-16-13/h1-4,9H,5-6H2/t9-/m0/s1
InChIKeyNSDGGROXCBWLEG-VIFPVBQESA-N
XLogP1.85
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5(2H)-Oxazolone, 4-phenyl-2-(trifluoromethyl)-
CID 2740931
Methyl 2-diazo-2-(2-fluorophenyl)acetate
CID 73062244
Methyl 2-diazo-2-(4-fluorophenyl)acetate
CID 74073861
Tert-butyl 2-diazo-2-(2-fluorophenyl)acetate
CID 125496707
Tert-butyl 2-diazo-2-(4-fluorophenyl)acetate
CID 135797330
Methyl 2-diazo-2-(3-fluorophenyl)acetate
CID 137292069
Ethyl 2-diazo-2-(4-fluorophenyl)acetate
CID 137300605
Ethyl 2-diazo-2-(2-fluorophenyl)acetate
CID 125472212
(2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one
CID 134955414
Ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate
CID 134986888
2-Methylprop-2-enyl 2-diazo-2-(2-fluorophenyl)acetate
CID 137292047
2,2,2-Trifluoroethyl 2-diazo-2-phenylacetate
CID 164665184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one?
The IUPAC name of (2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one (CID 102340546) is (2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one.
What is the SMILES notation for (2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one?
The canonical SMILES for (2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one is [N-]=[N+]=NC[C@@H]1CN=C(c2ccc(F)cc2)C(=O)O1.
What is the InChIKey of (2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one?
The InChIKey is NSDGGROXCBWLEG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H9FN4O2/c12-8-3-1-7(2-4-8)10-11(17)18-9(5-14-10)6-15-16-13/h1-4,9H,5-6H2/t9-/m0/s1.
What are the key properties of (2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one?
(2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one has a molecular weight of 248.22 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azidomethyl)-5-(4-fluorophenyl)-2,3-dihydro-1,4-oxazin-6-one is sourced from PubChem (CID 102340546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).