(2S)-9-(4-bromophenyl)-4-butyl-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: 210324
• Molecular Formular: C25H26BrN3O2
• Molecular Mass: 480.39684
• Monoisotopic Mass: 479.12083909
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCC)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Br)cccc3
• InChI: InChI=1S/C25H26BrN3O2/c1-3-4-13-28-15-21(30)29-14-19(16-9-11-17(26)12-10-16)22-18-7-5-6-8-20(18)27-23(22)25(29,2)24(28)31/h5-12,19,27H,3-4,13-15H2,1-2H3/t19?,25-/m0/s1
• InChIKey: FVCZMFZWAKEPHP-BIAFCPFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-bromophenyl)-4-butyl-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-butyl-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: 164266234
• PubChem CID: 16403235

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.256061
• LogD (pH = 7.4): 4.256061
• Log P: 4.256061
• Molar Refractivity: 124.8082 cm^3
• Polarizability: 49.00006 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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