(8S)-2-(2,5-dimethoxyphenyl)-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: 200768
• Molecular Formular: C29H26FN3O4
• Molecular Mass: 499.5328432
• Monoisotopic Mass: 499.19073455
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(F)cc1)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1)F)OC
• InChI: InChI=1S/C29H26FN3O4/c1-36-19-11-12-25(37-2)22(13-19)28-27-21(20-5-3-4-6-23(20)31-27)14-24-29(35)32(16-26(34)33(24)28)15-17-7-9-18(30)10-8-17/h3-13,24,28,31H,14-16H2,1-2H3/t24-,28?/m0/s1
• InChIKey: LROAAUPURJQDKB-ZZDYIDRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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: 164256678
• PubChem CID: 16399706

CALCULATED PROPERTIES

• Acid pKa: 15.167738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5679393
• LogD (pH = 7.4): 3.5679393
• Log P: 3.5679393
• Molar Refractivity: 136.0701 cm^3
• Polarizability: 53.24152 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds