(2S)-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 209037
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: [C@]12(c3c(C(CN1C(=O)CNC2=O)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CNC(=O)[C@@]2(c2c1c1ccccc1[nH]2)C
• InChI: InChI=1S/C22H21N3O3/c1-22-20-19(14-8-3-5-9-16(14)24-20)15(13-7-4-6-10-17(13)28-2)12-25(22)18(26)11-23-21(22)27/h3-10,15,24H,11-12H2,1-2H3,(H,23,27)/t15?,22-/m0/s1
• InChIKey: RUNLNMGYYJHIRU-CEISFSOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164264947
• PubChem CID: 16402564

CALCULATED PROPERTIES

• Acid pKa: 11.30744
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7820615
• LogD (pH = 7.4): 1.7820144
• Log P: 1.782062
• Molar Refractivity: 104.8783 cm^3
• Polarizability: 41.482197 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds