(15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 196100
• Molecular Formular: C28H23N3O4
• Molecular Mass: 465.49992
• Monoisotopic Mass: 465.16885623
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H23N3O4/c1-16-6-8-17(9-7-16)26-25-20(19-4-2-3-5-21(19)29-25)15-22-27(32)30(28(33)31(22)26)18-10-11-23-24(14-18)35-13-12-34-23/h2-11,14,22,26,29H,12-13,15H2,1H3/t22-,26?/m0/s1
• InChIKey: IKZIPXONAIVRDI-CHQVSRGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164252010
• PubChem CID: 16398717

CALCULATED PROPERTIES

• Acid pKa: 12.927095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.460965
• LogD (pH = 7.4): 4.4609637
• Log P: 4.460965
• Molar Refractivity: 129.53 cm^3
• Polarizability: 50.927803 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds