(10R,11S,15R,16S)-16-benzoyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

• ChemBase ID: 191252
• Molecular Formular: C21H16N2O3
• Molecular Mass: 344.36334
• Monoisotopic Mass: 344.11609238
• SMILES: [C@H]12[C@@H](C(=O)NC2=O)[C@H](N2[C@@H]1C=Cc1c2cccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C1NC(=O)[C@@H]2[C@H]1[C@H]1C=Cc3c(N1[C@@H]2C(=O)c1ccccc1)cccc3
• InChI: InChI=1S/C21H16N2O3/c24-19(13-7-2-1-3-8-13)18-17-16(20(25)22-21(17)26)15-11-10-12-6-4-5-9-14(12)23(15)18/h1-11,15-18H,(H,22,25,26)/t15-,16-,17-,18+/m1/s1
• InChIKey: MDPYUUZFCJKFRD-TVFCKZIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R,11S,15R,16S)-16-benzoyl-1,13-diazatetracyclo[8.6.0.0^2,^7.0^1^1,^1^5]hexadeca-2,4,6,8-tetraene-12,14-dione
• IUPAC Traditional name: (10R,11S,15R,16S)-16-benzoyl-1,13-diazatetracyclo[8.6.0.0^2,^7.0^1^1,^1^5]hexadeca-2,4,6,8-tetraene-12,14-dione

Database IDs

• PubChem SID: 164247162
• PubChem CID: 7069473

CALCULATED PROPERTIES

• Acid pKa: 10.08303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5144799
• LogD (pH = 7.4): 2.5136013
• Log P: 2.514491
• Molar Refractivity: 97.1342 cm^3
• Polarizability: 36.61424 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