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

• ChemBase ID: 208454
• Molecular Formular: C29H26BrN3O2
• Molecular Mass: 528.43964
• Monoisotopic Mass: 527.12083909
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccccc1)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: Brc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccccc1
• InChI: InChI=1S/C29H26BrN3O2/c1-29-27-26(22-9-5-6-10-24(22)31-27)23(20-11-13-21(30)14-12-20)17-33(29)25(34)18-32(28(29)35)16-15-19-7-3-2-4-8-19/h2-14,23,31H,15-18H2,1H3/t23?,29-/m0/s1
• InChIKey: QZSRFHPOBBBCDX-IZCXSWDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-bromophenyl)-2-methyl-4-(2-phenylethyl)-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-phenylethyl)-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: 164264364
• PubChem CID: 16402257

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9452963
• LogD (pH = 7.4): 4.9452963
• Log P: 4.9452963
• Molar Refractivity: 140.3022 cm^3
• Polarizability: 54.893818 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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