1'-methyl-1',2',3,4-tetrahydrospiro[1,3-benzoxazine-2,3'-indole]-2',4-dione

• ChemBase ID: 218579
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: C12(NC(=O)c3c(O2)cccc3)C(=O)N(c2c1cccc2)C
• Canonical SMILES: O=C1NC2(Oc3c1cccc3)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C16H12N2O3/c1-18-12-8-4-3-7-11(12)16(15(18)20)17-14(19)10-6-2-5-9-13(10)21-16/h2-9H,1H3,(H,17,19)
• InChIKey: OZPNYAHEDUKMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-methyl-1',2',3,4-tetrahydrospiro[1,3-benzoxazine-2,3'-indole]-2',4-dione
• IUPAC Traditional name: 1'-methyl-3H-spiro[1,3-benzoxazine-2,3'-indole]-2',4-dione

Database IDs

• PubChem SID: 164274489
• PubChem CID: 3273641

CALCULATED PROPERTIES

• Acid pKa: 9.580078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.110476
• LogD (pH = 7.4): 2.1079757
• Log P: 2.110508
• Molar Refractivity: 75.5551 cm^3
• Polarizability: 28.698994 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds