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

• ChemBase ID: 191456
• Molecular Formular: C21H17N3O3
• Molecular Mass: 359.37798
• Monoisotopic Mass: 359.12699142
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)c1ccccc1)[C@H](N1[C@@H]2c2c(C=C1)cccc2)C(=O)N
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)[C@H]2[C@@H]1[C@@H](C(=O)N)N1[C@@H]2c2ccccc2C=C1
• InChI: InChI=1S/C21H17N3O3/c22-19(25)18-16-15(17-14-9-5-4-6-12(14)10-11-23(17)18)20(26)24(21(16)27)13-7-2-1-3-8-13/h1-11,15-18H,(H2,22,25)/t15-,16+,17+,18-/m0/s1
• InChIKey: SAPOOFFLLWATKE-MLHJIOFPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247366
• PubChem CID: 11874211

CALCULATED PROPERTIES

• Acid pKa: 12.382376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05817174
• LogD (pH = 7.4): 1.2989002
• Log P: 1.4417216
• Molar Refractivity: 98.4572 cm^3
• Polarizability: 37.751427 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: i-PrOH
• Classification: Derivatives & analogs of Natural Compounds