(15S)-10,10-dimethyl-13-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 190389
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: N12C(=O)N(C(=O)[C@@H]2Cc2c(C1(C)C)[nH]c1c2cccc1)c1ccccc1
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C21H19N3O2/c1-21(2)18-15(14-10-6-7-11-16(14)22-18)12-17-19(25)23(20(26)24(17)21)13-8-4-3-5-9-13/h3-11,17,22H,12H2,1-2H3/t17-/m0/s1
• InChIKey: PQXGFUMLXFOBIK-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-10,10-dimethyl-13-phenyl-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)-10,10-dimethyl-13-phenyl-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: 164246299
• PubChem CID: 905077

CALCULATED PROPERTIES

• Acid pKa: 12.937523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3473227
• LogD (pH = 7.4): 3.3473215
• Log P: 3.347323
• Molar Refractivity: 98.3056 cm^3
• Polarizability: 38.95947 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