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

• ChemBase ID: 199127
• Molecular Formular: C22H20ClN3O3
• Molecular Mass: 409.8655
• Monoisotopic Mass: 409.1193192
• SMILES: N12[C@H](C(=O)N(CC2=O)CCO)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: OCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C22H20ClN3O3/c23-14-7-5-13(6-8-14)21-20-16(15-3-1-2-4-17(15)24-20)11-18-22(29)25(9-10-27)12-19(28)26(18)21/h1-8,18,21,24,27H,9-12H2/t18-,21?/m0/s1
• InChIKey: IYZOBDABGSEJFT-YMXDCFFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-chlorophenyl)-6-(2-hydroxyethyl)-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-(4-chlorophenyl)-6-(2-hydroxyethyl)-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: 164255037
• PubChem CID: 16399338

CALCULATED PROPERTIES

• Acid pKa: 15.025335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9300495
• LogD (pH = 7.4): 1.9300495
• Log P: 1.9300495
• Molar Refractivity: 109.4118 cm^3
• Polarizability: 43.28911 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds