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

• ChemBase ID: 206191
• Molecular Formular: C23H20BrN3O2
• Molecular Mass: 450.3278
• Monoisotopic Mass: 449.0738889
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC=C)c1c([nH]3)cccc1)c1cc(Br)ccc1
• Canonical SMILES: C=CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Br)[nH]c2c1cccc2
• InChI: InChI=1S/C23H20BrN3O2/c1-2-10-26-13-20(28)27-19(23(26)29)12-17-16-8-3-4-9-18(16)25-21(17)22(27)14-6-5-7-15(24)11-14/h2-9,11,19,22,25H,1,10,12-13H2/t19-,22?/m0/s1
• InChIKey: QZMATKHXFYOUTB-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-bromophenyl)-6-(prop-2-en-1-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-(3-bromophenyl)-6-(prop-2-en-1-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

Database IDs

• PubChem SID: 164262101
• PubChem CID: 16401546

CALCULATED PROPERTIES

• Acid pKa: 15.16992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5161092
• LogD (pH = 7.4): 3.5161092
• Log P: 3.5161092
• Molar Refractivity: 115.1002 cm^3
• Polarizability: 45.081776 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