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

• ChemBase ID: 202011
• Molecular Formular: C28H23N3O5
• Molecular Mass: 481.49932
• Monoisotopic Mass: 481.16377085
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H23N3O5/c1-34-18-6-4-5-16(13-18)26-25-20(19-7-2-3-8-21(19)29-25)15-22-27(32)30(28(33)31(22)26)17-9-10-23-24(14-17)36-12-11-35-23/h2-10,13-14,22,26,29H,11-12,15H2,1H3/t22-,26?/m0/s1
• InChIKey: QKXPHLCBMWYFHQ-CHQVSRGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(3-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-(3-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: 164257921
• PubChem CID: 16399976

CALCULATED PROPERTIES

• Acid pKa: 12.927087
• 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: 51.6802 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