(15S)-13-(4-ethoxyphenyl)-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: 203876
• Molecular Formular: C27H23N3O3
• Molecular Mass: 437.48982
• Monoisotopic Mass: 437.17394161
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C27H23N3O3/c1-2-33-19-14-12-18(13-15-19)29-26(31)23-16-21-20-10-6-7-11-22(20)28-24(21)25(30(23)27(29)32)17-8-4-3-5-9-17/h3-15,23,25,28H,2,16H2,1H3/t23-,25?/m0/s1
• InChIKey: HSVRUODOWQRXHM-LFQPHHBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(4-ethoxyphenyl)-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-ethoxyphenyl)-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: 164259786
• PubChem CID: 16400983

CALCULATED PROPERTIES

• Acid pKa: 12.928363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.633548
• LogD (pH = 7.4): 4.633547
• Log P: 4.633548
• Molar Refractivity: 124.7432 cm^3
• Polarizability: 49.228394 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