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

• ChemBase ID: 210644
• Molecular Formular: C27H22ClN3O3
• Molecular Mass: 471.93488
• Monoisotopic Mass: 471.13496926
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2cc(Cl)ccc2)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1cccc(c1)Cl
• InChI: InChI=1S/C27H22ClN3O3/c1-27-24-23(19-11-3-5-12-21(19)29-24)20(18-10-4-6-13-22(18)34-2)15-30(27)26(33)31(25(27)32)17-9-7-8-16(28)14-17/h3-14,20,29H,15H2,1-2H3/t20?,27-/m0/s1
• InChIKey: ZOPAOPCQENCOED-OHMHCFLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3-chlorophenyl)-8-(2-methoxyphenyl)-2-methyl-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)-4-(3-chlorophenyl)-8-(2-methoxyphenyl)-2-methyl-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: 164266554
• PubChem CID: 16403413

CALCULATED PROPERTIES

• Acid pKa: 14.899626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.028087
• LogD (pH = 7.4): 5.028087
• Log P: 5.028087
• Molar Refractivity: 129.7965 cm^3
• Polarizability: 51.07896 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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