(8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 202848
• Molecular Formular: C29H26FN3O3
• Molecular Mass: 483.5334432
• Monoisotopic Mass: 483.19581993
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(F)cc1)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C29H26FN3O3/c1-2-36-25-10-6-4-8-21(25)28-27-22(20-7-3-5-9-23(20)31-27)15-24-29(35)32(17-26(34)33(24)28)16-18-11-13-19(30)14-12-18/h3-14,24,28,31H,2,15-17H2,1H3/t24-,28?/m0/s1
• InChIKey: UIDYWNZFXXTIGB-ZZDYIDRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164258758
• PubChem CID: 16400393

CALCULATED PROPERTIES

• Acid pKa: 15.167773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0824184
• LogD (pH = 7.4): 4.0824184
• Log P: 4.0824184
• Molar Refractivity: 134.3555 cm^3
• Polarizability: 52.56265 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds