1',2',4,5-tetrahydro-3H-spiro[1,3,4-benzoxadiazepine-2,3'-indole]-2',5-dione

• ChemBase ID: 183771
• Molecular Formular: C15H11N3O3
• Molecular Mass: 281.26614
• Monoisotopic Mass: 281.08004123
• SMILES: C12(C(=O)Nc3c2cccc3)Oc2c(C(=O)NN1)cccc2
• Canonical SMILES: O=C1NNC2(Oc3c1cccc3)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C15H11N3O3/c19-13-9-5-1-4-8-12(9)21-15(18-17-13)10-6-2-3-7-11(10)16-14(15)20/h1-8,18H,(H,16,20)(H,17,19)
• InChIKey: MEEPJCMXSOVRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1',2',4,5-tetrahydro-3H-spiro[1,3,4-benzoxadiazepine-2,3'-indole]-2',5-dione
• IUPAC Traditional name: 3,4-dihydro-1'H-spiro[1,3,4-benzoxadiazepine-2,3'-indole]-2',5-dione

Database IDs

• PubChem SID: 164239681
• PubChem CID: 4254750

CALCULATED PROPERTIES

• Acid pKa: 11.4343605
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9499633
• LogD (pH = 7.4): 1.9499282
• Log P: 1.9499663
• Molar Refractivity: 86.3541 cm^3
• Polarizability: 28.29595 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds