(1S,11S,12R,16S)-11-benzoyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-13,15-dione

• ChemBase ID: 195431
• Molecular Formular: C21H16N2O3
• Molecular Mass: 344.36334
• Monoisotopic Mass: 344.11609238
• SMILES: [C@@H]12[C@@H](C(=O)NC1=O)[C@H](N1[C@@H]2c2c(C=C1)cccc2)C(=O)c1ccccc1
• Canonical SMILES: O=C1NC(=O)[C@H]2[C@@H]1[C@@H](C(=O)c1ccccc1)N1[C@@H]2c2ccccc2C=C1
• InChI: InChI=1S/C21H16N2O3/c24-19(13-7-2-1-3-8-13)18-16-15(20(25)22-21(16)26)17-14-9-5-4-6-12(14)10-11-23(17)18/h1-11,15-18H,(H,22,25,26)/t15-,16+,17+,18-/m0/s1
• InChIKey: JUVFKNAXBAMVIW-MLHJIOFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,11S,12R,16S)-11-benzoyl-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-13,15-dione
• IUPAC Traditional name: (1S,11S,12R,16S)-11-benzoyl-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-13,15-dione

Database IDs

• PubChem SID: 164251341
• PubChem CID: 7083443

CALCULATED PROPERTIES

• Acid pKa: 9.784278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55619496
• LogD (pH = 7.4): 1.9565066
• Log P: 2.1212687
• Molar Refractivity: 95.7778 cm^3
• Polarizability: 36.605865 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds