(2S)-9-(4-bromophenyl)-2-methyl-4-(2-methylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 210639
• Molecular Formular: C25H26BrN3O2
• Molecular Mass: 480.39684
• Monoisotopic Mass: 479.12083909
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC(C)C)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: Brc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CC(C)C
• InChI: InChI=1S/C25H26BrN3O2/c1-15(2)12-28-14-21(30)29-13-19(16-8-10-17(26)11-9-16)22-18-6-4-5-7-20(18)27-23(22)25(29,3)24(28)31/h4-11,15,19,27H,12-14H2,1-3H3/t19?,25-/m0/s1
• InChIKey: PLHOHYXYBSPUFI-BIAFCPFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-bromophenyl)-2-methyl-4-(2-methylpropyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(4-bromophenyl)-2-methyl-4-(2-methylpropyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164266549
• PubChem CID: 16403411

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.176465
• LogD (pH = 7.4): 4.176465
• Log P: 4.176465
• Molar Refractivity: 124.6788 cm^3
• Polarizability: 49.00006 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds