(15S)-13-(2,5-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 196407
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)[C@H]2N(C1=O)Cc1c(C2)c2ccccc2[nH]1)OC
• InChI: InChI=1S/C21H19N3O4/c1-27-12-7-8-19(28-2)17(9-12)24-20(25)18-10-14-13-5-3-4-6-15(13)22-16(14)11-23(18)21(24)26/h3-9,18,22H,10-11H2,1-2H3/t18-/m0/s1
• InChIKey: YOXHMQZNFYWHHP-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(2,5-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-(2,5-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164252317
• PubChem CID: 7083704

CALCULATED PROPERTIES

• Acid pKa: 12.957821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3348286
• LogD (pH = 7.4): 2.3348274
• Log P: 2.3348286
• Molar Refractivity: 102.175 cm^3
• Polarizability: 40.30345 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds