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

• ChemBase ID: 199088
• Molecular Formular: C23H20N2O5
• Molecular Mass: 404.4153
• Monoisotopic Mass: 404.13722175
• SMILES: [C@@H]12[C@H](C(=O)NC2=O)C2N([C@@H]1C(=O)c1c(ccc(c1)OC)OC)C=Cc1c2cccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)[C@@H]1[C@@H]2C(=O)NC(=O)[C@@H]2C2N1C=Cc1c2cccc1)OC
• InChI: InChI=1S/C23H20N2O5/c1-29-13-7-8-16(30-2)15(11-13)21(26)20-18-17(22(27)24-23(18)28)19-14-6-4-3-5-12(14)9-10-25(19)20/h3-11,17-20H,1-2H3,(H,24,27,28)/t17-,18+,19?,20-/m0/s1
• InChIKey: DYBOMRGHBDPBGX-XNMUZJSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-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: (11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-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: 164254998
• PubChem CID: 16399326

CALCULATED PROPERTIES

• Acid pKa: 9.782762
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.85342497
• LogD (pH = 7.4): 1.7625141
• Log P: 1.8059261
• Molar Refractivity: 108.7042 cm^3
• Polarizability: 41.667 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds