(15S)-13-(4-methoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 206958
• Molecular Formular: C27H23N3O3
• Molecular Mass: 437.48982
• Monoisotopic Mass: 437.17394161
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H23N3O3/c1-16-7-9-17(10-8-16)25-24-21(20-5-3-4-6-22(20)28-24)15-23-26(31)29(27(32)30(23)25)18-11-13-19(33-2)14-12-18/h3-14,23,25,28H,15H2,1-2H3/t23-,25?/m0/s1
• InChIKey: FMLIWRBWDKUAGV-LFQPHHBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(4-methoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-(4-methoxyphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164262868
• PubChem CID: 16401734

CALCULATED PROPERTIES

• Acid pKa: 12.928378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7901616
• LogD (pH = 7.4): 4.79016
• Log P: 4.7901616
• Molar Refractivity: 125.0358 cm^3
• Polarizability: 49.149784 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds