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

• ChemBase ID: 203937
• Molecular Formular: C25H20ClN3O3
• Molecular Mass: 445.8976
• Monoisotopic Mass: 445.1193192
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1occc1)c1c([nH]3)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccco1
• InChI: InChI=1S/C25H20ClN3O3/c26-16-6-3-5-15(11-16)24-23-19(18-8-1-2-9-20(18)27-23)12-21-25(31)28(14-22(30)29(21)24)13-17-7-4-10-32-17/h1-11,21,24,27H,12-14H2/t21-,24?/m0/s1
• InChIKey: WSHCYRJRTGRFBH-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-chlorophenyl)-6-(furan-2-ylmethyl)-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-(3-chlorophenyl)-6-(furan-2-ylmethyl)-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: 164259847
• PubChem CID: 16401018

CALCULATED PROPERTIES

• Acid pKa: 15.169908
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4048712
• LogD (pH = 7.4): 3.4048712
• Log P: 3.4048712
• Molar Refractivity: 120.123 cm^3
• Polarizability: 47.281948 Å^3
• Polar Surface Area: 69.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds