(2S)-8-(2-methoxyphenyl)-2-methyl-4-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 210662
• Molecular Formular: C27H23N3O3
• Molecular Mass: 437.48982
• Monoisotopic Mass: 437.17394161
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccccc2)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccccc1
• InChI: InChI=1S/C27H23N3O3/c1-27-24-23(19-13-6-8-14-21(19)28-24)20(18-12-7-9-15-22(18)33-2)16-29(27)26(32)30(25(27)31)17-10-4-3-5-11-17/h3-15,20,28H,16H2,1-2H3/t20?,27-/m0/s1
• InChIKey: ZEMSPDMNSIAWTF-OHMHCFLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(2-methoxyphenyl)-2-methyl-4-phenyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-8-(2-methoxyphenyl)-2-methyl-4-phenyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164266572
• PubChem CID: 16403422

CALCULATED PROPERTIES

• Acid pKa: 14.899626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4240427
• LogD (pH = 7.4): 4.4240427
• Log P: 4.4240427
• Molar Refractivity: 124.9917 cm^3
• Polarizability: 49.229813 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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