(2S)-4-(4-bromophenyl)-12-methoxy-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: 202712
• Molecular Formular: C21H18BrN3O3
• Molecular Mass: 440.28992
• Monoisotopic Mass: 439.05315345
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(cc2)Br)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc(cc1)Br
• InChI: InChI=1S/C21H18BrN3O3/c1-21-18-15(16-11-14(28-2)7-8-17(16)23-18)9-10-24(21)20(27)25(19(21)26)13-5-3-12(22)4-6-13/h3-8,11,23H,9-10H2,1-2H3/t21-/m0/s1
• InChIKey: YBBXBELYOGRZFH-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(4-bromophenyl)-12-methoxy-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-(4-bromophenyl)-12-methoxy-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: 164258622
• PubChem CID: 6570714

CALCULATED PROPERTIES

• Acid pKa: 15.332802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6940184
• LogD (pH = 7.4): 3.6940184
• Log P: 3.6940184
• Molar Refractivity: 108.0479 cm^3
• Polarizability: 42.354652 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds