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

• ChemBase ID: 192942
• Molecular Formular: C20H17N3O2
• Molecular Mass: 331.36788
• Monoisotopic Mass: 331.1320768
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccccc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H17N3O2/c1-20-17-15(14-9-5-6-10-16(14)21-17)11-12-22(20)19(25)23(18(20)24)13-7-3-2-4-8-13/h2-10,21H,11-12H2,1H3/t20-/m0/s1
• InChIKey: YXRGLYFTZPXTFM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-4-phenyl-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)-2-methyl-4-phenyl-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: 164248852
• PubChem CID: 7082116

CALCULATED PROPERTIES

• Acid pKa: 15.003991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.082937
• LogD (pH = 7.4): 3.082937
• Log P: 3.082937
• Molar Refractivity: 93.9619 cm^3
• Polarizability: 37.114136 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