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

• ChemBase ID: 207603
• Molecular Formular: C26H21N3O3
• Molecular Mass: 423.46324
• Monoisotopic Mass: 423.15829155
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C26H21N3O3/c1-32-18-13-11-17(12-14-18)28-25(30)22-15-20-19-9-5-6-10-21(19)27-23(20)24(29(22)26(28)31)16-7-3-2-4-8-16/h2-14,22,24,27H,15H2,1H3/t22-,24?/m0/s1
• InChIKey: XHEGKZPYJYUHRI-OWJIYDKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(4-methoxyphenyl)-10-phenyl-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-phenyl-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: 164263513
• PubChem CID: 16401880

CALCULATED PROPERTIES

• Acid pKa: 12.928378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.27674
• LogD (pH = 7.4): 4.2767386
• Log P: 4.27674
• Molar Refractivity: 119.9946 cm^3
• Polarizability: 47.38415 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