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

• ChemBase ID: 208610
• Molecular Formular: C30H28BrN3O2
• Molecular Mass: 542.46622
• Monoisotopic Mass: 541.13648915
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCc1ccccc1)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: Brc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCc1ccccc1
• InChI: InChI=1S/C30H28BrN3O2/c1-30-28-27(23-11-5-6-12-25(23)32-28)24(21-13-15-22(31)16-14-21)18-34(30)26(35)19-33(29(30)36)17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-16,24,32H,7,10,17-19H2,1H3/t24?,30-/m0/s1
• InChIKey: HUHPKXGWEBDDKV-FZNWDQQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-bromophenyl)-2-methyl-4-(3-phenylpropyl)-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-(3-phenylpropyl)-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: 164264520
• PubChem CID: 16402343

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.389865
• LogD (pH = 7.4): 5.389865
• Log P: 5.389865
• Molar Refractivity: 144.9032 cm^3
• Polarizability: 56.733437 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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