(2S)-4-[(2-chlorophenyl)methyl]-9-(4-methoxyphenyl)-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: 208159
• Molecular Formular: C29H26ClN3O3
• Molecular Mass: 499.98804
• Monoisotopic Mass: 499.16626939
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(Cl)cccc1)c1ccc(cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccccc1Cl
• InChI: InChI=1S/C29H26ClN3O3/c1-29-27-26(21-8-4-6-10-24(21)31-27)22(18-11-13-20(36-2)14-12-18)16-33(29)25(34)17-32(28(29)35)15-19-7-3-5-9-23(19)30/h3-14,22,31H,15-17H2,1-2H3/t22?,29-/m0/s1
• InChIKey: FBXAUGXHYMAFOM-JKDDQTOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(2-chlorophenyl)methyl]-9-(4-methoxyphenyl)-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-chlorophenyl)methyl]-9-(4-methoxyphenyl)-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: 164264069
• PubChem CID: 16402111

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3342557
• LogD (pH = 7.4): 4.3342557
• Log P: 4.3342557
• Molar Refractivity: 139.1924 cm^3
• Polarizability: 54.781265 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds