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

• ChemBase ID: 208695
• Molecular Formular: C26H22BrN3O3
• Molecular Mass: 504.37518
• Monoisotopic Mass: 503.08445358
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1occc1)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: Brc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccco1
• InChI: InChI=1S/C26H22BrN3O3/c1-26-24-23(19-6-2-3-7-21(19)28-24)20(16-8-10-17(27)11-9-16)14-30(26)22(31)15-29(25(26)32)13-18-5-4-12-33-18/h2-12,20,28H,13-15H2,1H3/t20?,26-/m0/s1
• InChIKey: SERDFHHGTIOHEU-GHZUAHJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-bromophenyl)-4-(furan-2-ylmethyl)-2-methyl-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)-4-(furan-2-ylmethyl)-2-methyl-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: 164264605
• PubChem CID: 16402378

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7168818
• LogD (pH = 7.4): 3.7168818
• Log P: 3.7168818
• Molar Refractivity: 127.9381 cm^3
• Polarizability: 49.960537 Å^3
• Polar Surface Area: 69.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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