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

• ChemBase ID: 198505
• Molecular Formular: C24H24BrN3O2
• Molecular Mass: 466.37026
• Monoisotopic Mass: 465.10518902
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCC)Cc2c(C1c1ccc(cc1)Br)[nH]c1c2cccc1
• Canonical SMILES: CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)Br)[nH]c2c1cccc2
• InChI: InChI=1S/C24H24BrN3O2/c1-2-3-12-27-14-21(29)28-20(24(27)30)13-18-17-6-4-5-7-19(17)26-22(18)23(28)15-8-10-16(25)11-9-15/h4-11,20,23,26H,2-3,12-14H2,1H3/t20-,23?/m0/s1
• InChIKey: QENHFZIYVBWLRO-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-bromophenyl)-6-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
• IUPAC Traditional name: (8S)-2-(4-bromophenyl)-6-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: 164254415
• PubChem CID: 16399190

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1087584
• LogD (pH = 7.4): 4.1087584
• Log P: 4.1087584
• Molar Refractivity: 119.8111 cm^3
• Polarizability: 47.162964 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds