(8S)-2-(3-bromophenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 207294
• Molecular Formular: C28H24BrN3O3
• Molecular Mass: 530.41246
• Monoisotopic Mass: 529.10010364
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(cc1)OC)c1c([nH]3)cccc1)c1cc(Br)ccc1
• Canonical SMILES: COc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Br)[nH]c2c1cccc2
• InChI: InChI=1S/C28H24BrN3O3/c1-35-20-11-9-17(10-12-20)15-31-16-25(33)32-24(28(31)34)14-22-21-7-2-3-8-23(21)30-26(22)27(32)18-5-4-6-19(29)13-18/h2-13,24,27,30H,14-16H2,1H3/t24-,27?/m0/s1
• InChIKey: LLHMEWGQSNEEAE-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-bromophenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(3-bromophenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164263204
• PubChem CID: 16401815

CALCULATED PROPERTIES

• Acid pKa: 15.169918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.351661
• LogD (pH = 7.4): 4.351661
• Log P: 4.351661
• Molar Refractivity: 137.0133 cm^3
• Polarizability: 53.74459 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds