(15S)-13-(4-methoxyphenyl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 190102
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N12C(=O)N(C(=O)[C@@H]2Cc2c(C1(C)C)[nH]c1c2cccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C22H21N3O3/c1-22(2)19-16(15-6-4-5-7-17(15)23-19)12-18-20(26)24(21(27)25(18)22)13-8-10-14(28-3)11-9-13/h4-11,18,23H,12H2,1-3H3/t18-/m0/s1
• InChIKey: IBTIGCCZPSHGHE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(4-methoxyphenyl)-10,10-dimethyl-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-(4-methoxyphenyl)-10,10-dimethyl-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: 164246012
• PubChem CID: 7079108

CALCULATED PROPERTIES

• Acid pKa: 12.938801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1896515
• LogD (pH = 7.4): 3.1896503
• Log P: 3.1896515
• Molar Refractivity: 104.7688 cm^3
• Polarizability: 41.46618 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds