(15S)-13-benzyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 198026
• Molecular Formular: C20H17N3O2
• Molecular Mass: 331.36788
• Monoisotopic Mass: 331.1320768
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2)Cc1ccccc1
• Canonical SMILES: O=C1N2Cc3[nH]c4c(c3C[C@H]2C(=O)N1Cc1ccccc1)cccc4
• InChI: InChI=1S/C20H17N3O2/c24-19-18-10-15-14-8-4-5-9-16(14)21-17(15)12-22(18)20(25)23(19)11-13-6-2-1-3-7-13/h1-9,18,21H,10-12H2/t18-/m0/s1
• InChIKey: DKUFUWPPABSSMT-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-benzyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-benzyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164253936
• PubChem CID: 7084152

CALCULATED PROPERTIES

• Acid pKa: 14.742477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7166858
• LogD (pH = 7.4): 2.7166858
• Log P: 2.7166858
• Molar Refractivity: 94.0836 cm^3
• Polarizability: 37.131985 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