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

• ChemBase ID: 191070
• Molecular Formular: C23H20N2O4
• Molecular Mass: 388.4159
• Monoisotopic Mass: 388.14230713
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@@H](N1[C@@H]2c2c(C=C1)cccc2)C(=O)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1N([C@H]2C(=O)C)C=Cc2c1cccc2
• InChI: InChI=1S/C23H20N2O4/c1-13(26)20-18-19(21-15-8-4-3-7-14(15)11-12-24(20)21)23(28)25(22(18)27)16-9-5-6-10-17(16)29-2/h3-12,18-21H,1-2H3/t18-,19+,20+,21-/m1/s1
• InChIKey: ILKCNAXVAYUBDB-IVAOSVALSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246980
• PubChem CID: 7079378

CALCULATED PROPERTIES

• Acid pKa: 12.716454
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0931456
• LogD (pH = 7.4): 2.3213847
• Log P: 2.4206183
• Molar Refractivity: 106.6493 cm^3
• Polarizability: 40.976612 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds