(2S)-4-(4-bromophenyl)-8-(2-methoxyphenyl)-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: 209369
• Molecular Formular: C27H22BrN3O3
• Molecular Mass: 516.38588
• Monoisotopic Mass: 515.08445358
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(cc2)Br)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1)Br
• InChI: InChI=1S/C27H22BrN3O3/c1-27-24-23(19-8-3-5-9-21(19)29-24)20(18-7-4-6-10-22(18)34-2)15-30(27)26(33)31(25(27)32)17-13-11-16(28)12-14-17/h3-14,20,29H,15H2,1-2H3/t20?,27-/m0/s1
• InChIKey: RFOBAUWNYKEFCY-OHMHCFLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(4-bromophenyl)-8-(2-methoxyphenyl)-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)-8-(2-methoxyphenyl)-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: 164265279
• PubChem CID: 16402742

CALCULATED PROPERTIES

• Acid pKa: 14.899626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1927953
• LogD (pH = 7.4): 5.1927953
• Log P: 5.1927953
• Molar Refractivity: 132.6145 cm^3
• Polarizability: 51.893402 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds