(2S)-4-benzyl-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 195190
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: [C@]12(N(C(=O)N(C1=O)Cc1ccccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H19N3O2/c1-21-18-16(15-9-5-6-10-17(15)22-18)11-12-24(21)20(26)23(19(21)25)13-14-7-3-2-4-8-14/h2-10,22H,11-13H2,1H3/t21-/m0/s1
• InChIKey: ALVWHWMSLXNPGK-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-benzyl-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-4-benzyl-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164251100
• PubChem CID: 7083365

CALCULATED PROPERTIES

• Acid pKa: 15.004284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1494517
• LogD (pH = 7.4): 3.1494517
• Log P: 3.1494517
• Molar Refractivity: 98.7969 cm^3
• Polarizability: 38.97491 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds