2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione

C₂₁H₂₀N₂O₃ — CID 118706720

About 2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione

2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione (PubChem CID 118706720) has the molecular formula C₂₁H₂₀N₂O₃ and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione
• PubChem CID: 118706720
• Molecular Formula: C₂₁H₂₀N₂O₃
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15
• IUPAC Name: 2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione
• SMILES: CC1(C)C[C@@H](c2ccccc2)C(CN2C(=O)c3ccccc3C2=O)=NO1
• InChI: InChI=1S/C21H20N2O3/c1-21(2)12-17(14-8-4-3-5-9-14)18(22-26-21)13-23-19(24)15-10-6-7-11-16(15)20(23)25/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1
• InChIKey: NGUXCXJIKRXBDI-KRWDZBQOSA-N
• XLogP: 3.62
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.40
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione (CID 118706720) is 2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione is CC1(C)C[C@@H](c2ccccc2)C(CN2C(=O)c3ccccc3C2=O)=NO1.

What is the InChIKey of 2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione?

The InChIKey is NGUXCXJIKRXBDI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-21(2)12-17(14-8-4-3-5-9-14)18(22-26-21)13-23-19(24)15-10-6-7-11-16(15)20(23)25/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1.

What are the key properties of 2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione?

2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 348.40 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 118706720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118706720 — identifiers, structure, computed properties (public domain)

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