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

• ChemBase ID: 190906
• Molecular Formular: C22H19N3O3
• Molecular Mass: 373.40456
• Monoisotopic Mass: 373.14264148
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)c1ccc(cc1)C)[C@H](N1[C@@H]2C=Cc2c1cccc2)C(=O)N
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@H](N1[C@@H]2C=Cc2c1cccc2)C(=O)N
• InChI: InChI=1S/C22H19N3O3/c1-12-6-9-14(10-7-12)24-21(27)17-16-11-8-13-4-2-3-5-15(13)25(16)19(20(23)26)18(17)22(24)28/h2-11,16-19H,1H3,(H2,23,26)/t16-,17-,18-,19+/m1/s1
• InChIKey: BUUKEHVSQJFCKB-MKXGPGLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246816
• PubChem CID: 11870789

CALCULATED PROPERTIES

• Acid pKa: 12.39614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3483653
• LogD (pH = 7.4): 2.348361
• Log P: 2.3483653
• Molar Refractivity: 104.8548 cm^3
• Polarizability: 39.522007 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds