(2R)-4-[(E)-[(3-bromophenyl)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: 198130
• Molecular Formular: C22H19BrN4O2
• Molecular Mass: 451.31586
• Monoisotopic Mass: 450.06913787
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1cc(Br)ccc1)C
• Canonical SMILES: Brc1cccc(c1)/C=N/N1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C22H19BrN4O2/c1-22-20-17(16-7-2-3-8-18(16)25-20)9-10-26(22)19(28)13-27(21(22)29)24-12-14-5-4-6-15(23)11-14/h2-8,11-12,25H,9-10,13H2,1H3/b24-12+/t22-/m1/s1
• InChIKey: ODCAMJFNHDTKQC-XUHCNCODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-[(E)-[(3-bromophenyl)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)-[(3-bromophenyl)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: 164254040
• PubChem CID: 16399106

CALCULATED PROPERTIES

• Acid pKa: 14.98768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.348934
• LogD (pH = 7.4): 3.3489575
• Log P: 3.3489578
• Molar Refractivity: 114.5704 cm^3
• Polarizability: 44.22829 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds