(1R,11R,12S,16R)-11-(3-bromo-4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-13,15-dione

• ChemBase ID: 192611
• Molecular Formular: C22H17BrN2O4
• Molecular Mass: 453.28538
• Monoisotopic Mass: 452.03716903
• SMILES: [C@H]12[C@H](C(=O)NC1=O)[C@@H](N1[C@H]2c2c(C=C1)cccc2)C(=O)c1cc(c(cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1Br)C(=O)[C@H]1[C@H]2C(=O)NC(=O)[C@H]2[C@H]2N1C=Cc1c2cccc1
• InChI: InChI=1S/C22H17BrN2O4/c1-29-15-7-6-12(10-14(15)23)20(26)19-17-16(21(27)24-22(17)28)18-13-5-3-2-4-11(13)8-9-25(18)19/h2-10,16-19H,1H3,(H,24,27,28)/t16-,17+,18+,19-/m1/s1
• InChIKey: BTRFMWIQOUHVAV-YDZRNGNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11R,12S,16R)-11-(3-bromo-4-methoxybenzoyl)-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: (1R,11R,12S,16R)-11-(3-bromo-4-methoxybenzoyl)-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: 164248521
• PubChem CID: 16397878

CALCULATED PROPERTIES

• Acid pKa: 9.533405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3779871
• LogD (pH = 7.4): 2.722346
• Log P: 2.73235
• Molar Refractivity: 109.8638 cm^3
• Polarizability: 41.948093 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds