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

• ChemBase ID: 204940
• Molecular Formular: C23H22ClN3O3
• Molecular Mass: 423.89208
• Monoisotopic Mass: 423.13496926
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCO)c1c([nH]3)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C23H22ClN3O3/c24-15-6-3-5-14(11-15)22-21-17(16-7-1-2-8-18(16)25-21)12-19-23(30)26(9-4-10-28)13-20(29)27(19)22/h1-3,5-8,11,19,22,25,28H,4,9-10,12-13H2/t19-,22?/m0/s1
• InChIKey: OBWWTFNJSPIKTI-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-chlorophenyl)-6-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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: 164260850
• PubChem CID: 16401253

CALCULATED PROPERTIES

• Acid pKa: 15.10072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9900093
• LogD (pH = 7.4): 1.9900093
• Log P: 1.9900093
• Molar Refractivity: 114.2772 cm^3
• Polarizability: 45.12959 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds