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

• ChemBase ID: 192605
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)c1ccc(cc1)OC)[C@H](N1[C@@H]2C=Cc2c1cccc2)C(=O)N
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@H](N1[C@@H]2C=Cc2c1cccc2)C(=O)N
• InChI: InChI=1S/C22H19N3O4/c1-29-14-9-7-13(8-10-14)24-21(27)17-16-11-6-12-4-2-3-5-15(12)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: OHRBPWHSKMXBSE-MKXGPGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R,11S,15R,16S)-13-(4-methoxyphenyl)-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-methoxyphenyl)-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: 164248515
• PubChem CID: 11870798

CALCULATED PROPERTIES

• Acid pKa: 12.398041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6772727
• LogD (pH = 7.4): 1.6772685
• Log P: 1.6772728
• Molar Refractivity: 106.2768 cm^3
• Polarizability: 40.28982 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds