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

• ChemBase ID: 199783
• Molecular Formular: C24H24BrN3O2
• Molecular Mass: 466.37026
• Monoisotopic Mass: 465.10518902
• SMILES: N12[C@H](C(=O)N(CC1=O)C(CC)C)Cc1c(C2c2ccc(cc2)Br)[nH]c2c1cccc2
• Canonical SMILES: CCC(N1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)Br)[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H24BrN3O2/c1-3-14(2)27-13-21(29)28-20(24(27)30)12-18-17-6-4-5-7-19(17)26-22(18)23(28)15-8-10-16(25)11-9-15/h4-11,14,20,23,26H,3,12-13H2,1-2H3/t14?,20-,23?/m0/s1
• InChIKey: CDXWRRZCXWBXLB-UTHVCPNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-bromophenyl)-6-(butan-2-yl)-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-(4-bromophenyl)-6-(sec-butyl)-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: 164255693
• PubChem CID: 16399480

CALCULATED PROPERTIES

• Acid pKa: 15.169937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.080765
• LogD (pH = 7.4): 4.080765
• Log P: 4.080765
• Molar Refractivity: 119.6289 cm^3
• Polarizability: 47.162964 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds