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

• ChemBase ID: 199268
• Molecular Formular: C27H23N3O3
• Molecular Mass: 437.48982
• Monoisotopic Mass: 437.17394161
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C27H23N3O3/c1-33-19-13-11-18(12-14-19)25-24-21(20-9-5-6-10-22(20)28-24)15-23-26(31)29(27(32)30(23)25)16-17-7-3-2-4-8-17/h2-14,23,25,28H,15-16H2,1H3/t23-,25?/m0/s1
• InChIKey: FALMIRZKFPINQZ-LFQPHHBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-benzyl-10-(4-methoxyphenyl)-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-benzyl-10-(4-methoxyphenyl)-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: 164255178
• PubChem CID: 16399368

CALCULATED PROPERTIES

• Acid pKa: 14.65984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3432546
• LogD (pH = 7.4): 4.3432546
• Log P: 4.3432546
• Molar Refractivity: 124.8296 cm^3
• Polarizability: 49.24521 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds