(8R)-6-[(E)-[(2,4-dichlorophenyl)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: 196564
• Molecular Formular: C21H16Cl2N4O2
• Molecular Mass: 427.28334
• Monoisotopic Mass: 426.06503113
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1c(cc(cc1)Cl)Cl)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: Clc1ccc(c(c1)Cl)/C=N/N1CC(=O)N2[C@@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C21H16Cl2N4O2/c22-13-6-5-12(16(23)7-13)9-24-27-11-20(28)26-10-18-15(8-19(26)21(27)29)14-3-1-2-4-17(14)25-18/h1-7,9,19,25H,8,10-11H2/b24-9+/t19-/m1/s1
• InChIKey: ZXUUIVBTYSZKBG-DYBMTSPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[(E)-[(2,4-dichlorophenyl)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: (8R)-6-[(E)-[(2,4-dichlorophenyl)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: 164252474
• PubChem CID: 16398807

CALCULATED PROPERTIES

• Acid pKa: 15.22855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3555236
• LogD (pH = 7.4): 3.3555286
• Log P: 3.3555286
• Molar Refractivity: 111.8439 cm^3
• Polarizability: 43.44665 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