(2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one

C23H17FN4O2 — CID 134955414

About (2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one

(2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one (PubChem CID 134955414) has the molecular formula C23H17FN4O2 and a molecular weight of 400.41 g/mol. Its IUPAC name is (2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one.

Molecular Properties

• Compound Name: (2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one
• PubChem CID: 134955414
• Molecular Formula: C23H17FN4O2
• Molecular Weight: 400.41 g/mol
• Exact Mass: 400.13
• IUPAC Name: (2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one
• SMILES: [N-]=[N+]=N[C@@H](c1ccccc1)[C@@H]1OC(=O)C(c2ccc(F)cc2)=N[C@@H]1c1ccccc1
• InChI: InChI=1S/C23H17FN4O2/c24-18-13-11-17(12-14-18)21-23(29)30-22(19(26-21)15-7-3-1-4-8-15)20(27-28-25)16-9-5-2-6-10-16/h1-14,19-20,22H/t19-,20+,22-/m1/s1
• InChIKey: YQABKPYGLOKOMZ-RZUBCFFCSA-N
• XLogP: 5.33
• TPSA: 87.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.41
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one?

The IUPAC name of (2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one (CID 134955414) is (2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one.

What is the SMILES notation for (2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one?

The canonical SMILES for (2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one is [N-]=[N+]=N[C@@H](c1ccccc1)[C@@H]1OC(=O)C(c2ccc(F)cc2)=N[C@@H]1c1ccccc1.

What is the InChIKey of (2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one?

The InChIKey is YQABKPYGLOKOMZ-RZUBCFFCSA-N. The full InChI is InChI=1S/C23H17FN4O2/c24-18-13-11-17(12-14-18)21-23(29)30-22(19(26-21)15-7-3-1-4-8-15)20(27-28-25)16-9-5-2-6-10-16/h1-14,19-20,22H/t19-,20+,22-/m1/s1.

What are the key properties of (2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one?

(2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one has a molecular weight of 400.41 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one is sourced from PubChem (CID 134955414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).