(15S)-13-(2-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: 191251
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C22H21N3O3/c1-22(2)19-14(13-8-4-5-9-15(13)23-19)12-17-20(26)24(21(27)25(17)22)16-10-6-7-11-18(16)28-3/h4-11,17,23H,12H2,1-3H3/t17-/m0/s1
• InChIKey: CUTSSPFOQWPKQD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(2-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-(2-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: 164247161
• PubChem CID: 1769570

CALCULATED PROPERTIES

• Acid pKa: 12.926649
• 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: 41.46864 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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