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

C21H20N2O3 — CID 118706720

IUPAC2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione
SMILESCC1(C)C[C@@H](c2ccccc2)C(CN2C(=O)c3ccccc3C2=O)=NO1
InChIInChI=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
InChIKeyNGUXCXJIKRXBDI-KRWDZBQOSA-N
MW348.40 g/mol
LogP3.62
Rot. Bonds3

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 Name2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione
PubChem CID118706720
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione
SMILESCC1(C)C[C@@H](c2ccccc2)C(CN2C(=O)c3ccccc3C2=O)=NO1
InChIInChI=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
InChIKeyNGUXCXJIKRXBDI-KRWDZBQOSA-N
XLogP3.62
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).