(1S,11S,12R,16S)-11-benzoyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-13,15-dione

• ChemBase ID: 192707
• Molecular Formular: C28H21N3O5
• Molecular Mass: 479.48344
• Monoisotopic Mass: 479.14812079
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)[C@@H]1N([C@@H]2C(=O)c2ccccc2)N=Cc2c1cccc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]2N1N=Cc1c2cccc1)c1ccc2c(c1)OCCO2)c1ccccc1
• InChI: InChI=1S/C28H21N3O5/c32-26(16-6-2-1-3-7-16)25-23-22(24-19-9-5-4-8-17(19)15-29-31(24)25)27(33)30(28(23)34)18-10-11-20-21(14-18)36-13-12-35-20/h1-11,14-15,22-25H,12-13H2/t22-,23+,24+,25-/m0/s1
• InChIKey: ARIIHRMELUOHNR-LIONHTAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,11S,12R,16S)-11-benzoyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[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-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[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: 164248617
• PubChem CID: 16397899

CALCULATED PROPERTIES

• Acid pKa: 11.341701
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7847807
• LogD (pH = 7.4): 2.785695
• Log P: 2.785757
• Molar Refractivity: 129.7532 cm^3
• Polarizability: 49.83876 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds