(8S)-6-[(E)-[(5-bromo-2-hydroxyphenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 196178
• Molecular Formular: C21H17BrN4O3
• Molecular Mass: 453.28868
• Monoisotopic Mass: 452.04840242
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1c(ccc(c1)Br)O)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: Brc1ccc(c(c1)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2)O
• InChI: InChI=1S/C21H17BrN4O3/c22-13-5-6-19(27)12(7-13)9-23-26-11-20(28)25-10-17-15(8-18(25)21(26)29)14-3-1-2-4-16(14)24-17/h1-7,9,18,24,27H,8,10-11H2/b23-9+/t18-/m0/s1
• InChIKey: GMJSYKVPAIOWSY-WVZWPQFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(5-bromo-2-hydroxyphenyl)methylidene]amino]-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)-6-[(E)-[(5-bromo-2-hydroxyphenyl)methylidene]amino]-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: 164252088
• PubChem CID: 16398729

CALCULATED PROPERTIES

• Acid pKa: 8.323816
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.611974
• LogD (pH = 7.4): 2.5640743
• Log P: 2.6126266
• Molar Refractivity: 111.838 cm^3
• Polarizability: 43.045452 Å^3
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds