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

• ChemBase ID: 199337
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: C12(Nc3c(CO2)cccc3)C(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2c(C31OCc1c(N3)cccc1)cccc2
• InChI: InChI=1S/C15H12N2O2/c18-14-15(11-6-2-4-8-13(11)16-14)17-12-7-3-1-5-10(12)9-19-15/h1-8,17H,9H2,(H,16,18)
• InChIKey: SBUVGYIJRWJNIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255247
• PubChem CID: 2959583

CALCULATED PROPERTIES

• Acid pKa: 9.471226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6783075
• LogD (pH = 7.4): 2.6748648
• Log P: 2.6783516
• Molar Refractivity: 73.7618 cm^3
• Polarizability: 27.00002 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds