(2S)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 213290
• Molecular Formular: C33H33ClFN3O4
• Molecular Mass: 590.0842232
• Monoisotopic Mass: 589.21436245
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(F)cccc1Cl)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C33H33ClFN3O4/c1-4-15-42-27-14-13-20(16-28(27)41-5-2)22-18-38-29(39)19-37(17-23-24(34)10-8-11-25(23)35)32(40)33(38,3)31-30(22)21-9-6-7-12-26(21)36-31/h6-14,16,22,36H,4-5,15,17-19H2,1-3H3/t22?,33-/m0/s1
• InChIKey: RFBONNNTYXQDNK-HUXBHJFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164269200
• PubChem CID: 16404977

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5554247
• LogD (pH = 7.4): 5.5554247
• Log P: 5.5554247
• Molar Refractivity: 159.8932 cm^3
• Polarizability: 62.487263 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds