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

• ChemBase ID: 192094
• 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]2c2c(C=C1)cccc2)C(=O)N
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](N1[C@H]2c2ccccc2C=C1)C(=O)N
• InChI: InChI=1S/C22H19N3O4/c1-29-14-8-6-13(7-9-14)25-21(27)16-17(22(25)28)19(20(23)26)24-11-10-12-4-2-3-5-15(12)18(16)24/h2-11,16-19H,1H3,(H2,23,26)/t16-,17+,18+,19-/m1/s1
• InChIKey: GUSLQVRGAMGDFE-YDZRNGNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11R,12S,16R)-14-(4-methoxyphenyl)-13,15-dioxo-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: (1R,11R,12S,16R)-14-(4-methoxyphenyl)-13,15-dioxo-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: 164248004
• PubChem CID: 11874405

CALCULATED PROPERTIES

• Acid pKa: 12.387111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21057838
• LogD (pH = 7.4): 1.1427612
• Log P: 1.2840502
• Molar Refractivity: 104.9204 cm^3
• Polarizability: 40.281612 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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