(2R)-4-[(E)-[(5-bromo-2-hydroxyphenyl)methylidene]amino]-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: 196338
• Molecular Formular: C22H19BrN4O3
• Molecular Mass: 467.31526
• Monoisotopic Mass: 466.06405249
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1c(ccc(c1)Br)O)C
• Canonical SMILES: Brc1ccc(c(c1)/C=N/N1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)O
• InChI: InChI=1S/C22H19BrN4O3/c1-22-20-16(15-4-2-3-5-17(15)25-20)8-9-26(22)19(29)12-27(21(22)30)24-11-13-10-14(23)6-7-18(13)28/h2-7,10-11,25,28H,8-9,12H2,1H3/b24-11+/t22-/m1/s1
• InChIKey: RMIOLDQXUWXCFY-IBYPTGSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-[(E)-[(5-bromo-2-hydroxyphenyl)methylidene]amino]-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: (2R)-4-[(E)-[(5-bromo-2-hydroxyphenyl)methylidene]amino]-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: 164252248
• PubChem CID: 16398759

CALCULATED PROPERTIES

• Acid pKa: 8.323745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0447395
• LogD (pH = 7.4): 2.9968326
• Log P: 3.0453925
• Molar Refractivity: 116.5513 cm^3
• Polarizability: 44.873367 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