(2S)-4-(3,4-dichlorophenyl)-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: 202426
• Molecular Formular: C20H15Cl2N3O2
• Molecular Mass: 400.258
• Monoisotopic Mass: 399.0541321
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(c(cc1)Cl)Cl)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: Clc1ccc(cc1Cl)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C20H15Cl2N3O2/c1-20-17-13(12-4-2-3-5-16(12)23-17)8-9-24(20)19(27)25(18(20)26)11-6-7-14(21)15(22)10-11/h2-7,10,23H,8-9H2,1H3/t20-/m0/s1
• InChIKey: HZZNQAZNIWVYAP-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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: 164258336
• PubChem CID: 6570505

CALCULATED PROPERTIES

• Acid pKa: 15.003991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2910266
• LogD (pH = 7.4): 4.2910266
• Log P: 4.2910266
• Molar Refractivity: 103.5715 cm^3
• Polarizability: 40.88201 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds