(2R)-2-methyl-4-[(E)-[(3-phenoxyphenyl)methylidene]amino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 197141
• Molecular Formular: C28H24N4O3
• Molecular Mass: 464.51516
• Monoisotopic Mass: 464.18484065
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1cc(Oc2ccccc2)ccc1)C
• Canonical SMILES: O=C1CN(/N=C/c2cccc(c2)Oc2ccccc2)C(=O)[C@@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H24N4O3/c1-28-26-23(22-12-5-6-13-24(22)30-26)14-15-31(28)25(33)18-32(27(28)34)29-17-19-8-7-11-21(16-19)35-20-9-3-2-4-10-20/h2-13,16-17,30H,14-15,18H2,1H3/b29-17+/t28-/m1/s1
• InChIKey: LUYOPGMOTLYDJZ-KUFLNJEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-4-[(E)-[(3-phenoxyphenyl)methylidene]amino]-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)-2-methyl-4-[(E)-[(3-phenoxyphenyl)methylidene]amino]-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: 164253051
• PubChem CID: 16398918

CALCULATED PROPERTIES

• Acid pKa: 14.98768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.080452
• LogD (pH = 7.4): 4.080492
• Log P: 4.0804925
• Molar Refractivity: 133.1884 cm^3
• Polarizability: 51.860905 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds