ethyl 4-[(15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

• ChemBase ID: 199676
• Molecular Formular: C28H23N3O4
• Molecular Mass: 465.49992
• Monoisotopic Mass: 465.16885623
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C28H23N3O4/c1-2-35-27(33)18-12-14-19(15-13-18)30-26(32)23-16-21-20-10-6-7-11-22(20)29-24(21)25(31(23)28(30)34)17-8-4-3-5-9-17/h3-15,23,25,29H,2,16H2,1H3/t23-,25?/m0/s1
• InChIKey: LSQUUEKEDBBYEF-LFQPHHBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
• IUPAC Traditional name: ethyl 4-[(15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

Database IDs

• PubChem SID: 164255586
• PubChem CID: 16399450

CALCULATED PROPERTIES

• Acid pKa: 12.925078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7946963
• LogD (pH = 7.4): 4.794695
• Log P: 4.7946963
• Molar Refractivity: 130.3053 cm^3
• Polarizability: 51.11806 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds