(2S)-4-[(2,4-dichlorophenyl)methyl]-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 203409
• Molecular Formular: C23H21Cl2N3O3
• Molecular Mass: 458.33714
• Monoisotopic Mass: 457.09599691
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)Cc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C23H21Cl2N3O3/c1-23-21-16(17-10-15(31-2)5-6-19(17)26-21)7-8-28(23)20(29)12-27(22(23)30)11-13-3-4-14(24)9-18(13)25/h3-6,9-10,26H,7-8,11-12H2,1-2H3/t23-/m0/s1
• InChIKey: PXQUSOFHOFOBAS-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(2,4-dichlorophenyl)methyl]-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-[(2,4-dichlorophenyl)methyl]-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164259319
• PubChem CID: 6571171

CALCULATED PROPERTIES

• Acid pKa: 15.334271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4395237
• LogD (pH = 7.4): 3.4395237
• Log P: 3.4395237
• Molar Refractivity: 119.4306 cm^3
• Polarizability: 47.076393 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds