(2R)-4-[(E)-[(2,3-dichlorophenyl)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: 197431
• Molecular Formular: C22H18Cl2N4O2
• Molecular Mass: 441.30992
• Monoisotopic Mass: 440.0806812
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1c(c(Cl)ccc1)Cl)C
• Canonical SMILES: Clc1cccc(c1Cl)/C=N/N1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C22H18Cl2N4O2/c1-22-20-15(14-6-2-3-8-17(14)26-20)9-10-27(22)18(29)12-28(21(22)30)25-11-13-5-4-7-16(23)19(13)24/h2-8,11,26H,9-10,12H2,1H3/b25-11+/t22-/m1/s1
• InChIKey: LDUSRQJLHXNCEZ-JRASGKOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-[(E)-[(2,3-dichlorophenyl)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)-[(2,3-dichlorophenyl)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: 164253341
• PubChem CID: 16398967

CALCULATED PROPERTIES

• Acid pKa: 14.98768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7882898
• LogD (pH = 7.4): 3.7882943
• Log P: 3.7882946
• Molar Refractivity: 116.5572 cm^3
• Polarizability: 45.30933 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