3,3-Diphenyl-2-(1-phenylethyl)-1,2-oxaziridine

C21H19NO — CID 336231

IUPAC3,3-diphenyl-2-(1-phenylethyl)oxaziridine
SMILESCC(C1=CC=CC=C1)N2C(O2)(C3=CC=CC=C3)C4=CC=CC=C4
InChIInChI=1S/C21H19NO/c1-17(18-11-5-2-6-12-18)22-21(23-22,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3
InChIKeyOZSZMZQRLSYNMX-UHFFFAOYSA-N
MW301.40 g/mol
LogP5.10
Rot. Bonds4

About 3,3-Diphenyl-2-(1-phenylethyl)-1,2-oxaziridine

3,3-Diphenyl-2-(1-phenylethyl)-1,2-oxaziridine (PubChem CID 336231) has the molecular formula C21H19NO and a molecular weight of 301.40 g/mol. Its IUPAC name is 3,3-diphenyl-2-(1-phenylethyl)oxaziridine.

Molecular Properties

Compound Name3,3-Diphenyl-2-(1-phenylethyl)-1,2-oxaziridine
PubChem CID336231
Molecular FormulaC21H19NO
Molecular Weight301.40 g/mol
Exact Mass301.15
IUPAC Name3,3-diphenyl-2-(1-phenylethyl)oxaziridine
SMILESCC(C1=CC=CC=C1)N2C(O2)(C3=CC=CC=C3)C4=CC=CC=C4
InChIInChI=1S/C21H19NO/c1-17(18-11-5-2-6-12-18)22-21(23-22,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3
InChIKeyOZSZMZQRLSYNMX-UHFFFAOYSA-N
XLogP5.10
TPSA15.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity359

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.40
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-Diphenyl-2-(1-phenylethyl)-1,2-oxaziridine?
The IUPAC name of 3,3-Diphenyl-2-(1-phenylethyl)-1,2-oxaziridine (CID 336231) is 3,3-diphenyl-2-(1-phenylethyl)oxaziridine.
What is the SMILES notation for 3,3-Diphenyl-2-(1-phenylethyl)-1,2-oxaziridine?
The canonical SMILES for 3,3-Diphenyl-2-(1-phenylethyl)-1,2-oxaziridine is CC(C1=CC=CC=C1)N2C(O2)(C3=CC=CC=C3)C4=CC=CC=C4.
What is the InChIKey of 3,3-Diphenyl-2-(1-phenylethyl)-1,2-oxaziridine?
The InChIKey is OZSZMZQRLSYNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO/c1-17(18-11-5-2-6-12-18)22-21(23-22,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3.
What are the key properties of 3,3-Diphenyl-2-(1-phenylethyl)-1,2-oxaziridine?
3,3-Diphenyl-2-(1-phenylethyl)-1,2-oxaziridine has a molecular weight of 301.40 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-Diphenyl-2-(1-phenylethyl)-1,2-oxaziridine is sourced from PubChem (CID 336231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).