(2S)-4-(2,4-dichlorophenyl)-12-methoxy-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: 202470
• Molecular Formular: C21H17Cl2N3O3
• Molecular Mass: 430.28398
• Monoisotopic Mass: 429.06469678
• SMILES: [C@]12(N(C(=O)N(C1=O)c1c(cc(cc1)Cl)Cl)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C21H17Cl2N3O3/c1-21-18-13(14-10-12(29-2)4-5-16(14)24-18)7-8-25(21)20(28)26(19(21)27)17-6-3-11(22)9-15(17)23/h3-6,9-10,24H,7-8H2,1-2H3/t21-/m0/s1
• InChIKey: AQFHETGBBHLNDO-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2,4-dichlorophenyl)-12-methoxy-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-(2,4-dichlorophenyl)-12-methoxy-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: 164258380
• PubChem CID: 6570530

CALCULATED PROPERTIES

• Acid pKa: 15.332802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.133355
• LogD (pH = 7.4): 4.133355
• Log P: 4.133355
• Molar Refractivity: 110.0347 cm^3
• Polarizability: 43.403175 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