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

• ChemBase ID: 195987
• Molecular Formular: C28H23N3O5
• Molecular Mass: 481.49932
• Monoisotopic Mass: 481.16377085
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H23N3O5/c1-34-18-9-6-16(7-10-18)26-25-20(19-4-2-3-5-21(19)29-25)15-22-27(32)30(28(33)31(22)26)17-8-11-23-24(14-17)36-13-12-35-23/h2-11,14,22,26,29H,12-13,15H2,1H3/t22-,26?/m0/s1
• InChIKey: LFQRWJOYARGBRD-CHQVSRGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-methoxyphenyl)-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-methoxyphenyl)-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: 164251897
• PubChem CID: 16398696

CALCULATED PROPERTIES

• Acid pKa: 12.927094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7898726
• LogD (pH = 7.4): 3.7898712
• Log P: 3.7898726
• Molar Refractivity: 130.952 cm^3
• Polarizability: 51.680164 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds