(15S)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 198106
• Molecular Formular: C20H17N3O2
• Molecular Mass: 331.36788
• Monoisotopic Mass: 331.1320768
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1C(=O)[C@H]2N(C1=O)Cc1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C20H17N3O2/c1-12-5-4-6-13(9-12)23-19(24)18-10-15-14-7-2-3-8-16(14)21-17(15)11-22(18)20(23)25/h2-9,18,21H,10-11H2,1H3/t18-/m0/s1
• InChIKey: LDMFUTJYKJOSNK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(3-methylphenyl)-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-(3-methylphenyl)-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: 164254016
• PubChem CID: 7084171

CALCULATED PROPERTIES

• Acid pKa: 12.970076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1635926
• LogD (pH = 7.4): 3.1635914
• Log P: 3.1635926
• Molar Refractivity: 94.2898 cm^3
• Polarizability: 37.037262 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds