(15S)-13-benzyl-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: 200828
• Molecular Formular: C27H23N3O3
• Molecular Mass: 437.48982
• Monoisotopic Mass: 437.17394161
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)c1cc(OC)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C27H23N3O3/c1-33-19-11-7-10-18(14-19)25-24-21(20-12-5-6-13-22(20)28-24)15-23-26(31)29(27(32)30(23)25)16-17-8-3-2-4-9-17/h2-14,23,25,28H,15-16H2,1H3/t23-,25?/m0/s1
• InChIKey: JAGMHCWWFUEGMY-LFQPHHBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-benzyl-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-benzyl-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: 164256738
• PubChem CID: 16399723

CALCULATED PROPERTIES

• Acid pKa: 14.659823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3432546
• LogD (pH = 7.4): 4.3432546
• Log P: 4.3432546
• Molar Refractivity: 124.8296 cm^3
• Polarizability: 49.245247 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