(2S)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(2-ethoxy-3-methoxyphenyl)-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: 213083
• Molecular Formular: C31H29ClFN3O4
• Molecular Mass: 562.0310632
• Monoisotopic Mass: 561.18306232
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(F)cccc1Cl)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCOc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C31H29ClFN3O4/c1-4-40-28-18(10-7-14-25(28)39-3)20-16-36-26(37)17-35(15-21-22(32)11-8-12-23(21)33)30(38)31(36,2)29-27(20)19-9-5-6-13-24(19)34-29/h5-14,20,34H,4,15-17H2,1-3H3/t20?,31-/m0/s1
• InChIKey: YRCZDTLFSYSOQF-NIWHYCETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(2-ethoxy-3-methoxyphenyl)-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-(2-ethoxy-3-methoxyphenyl)-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: 164268993
• PubChem CID: 16404843

CALCULATED PROPERTIES

• Acid pKa: 14.90111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6760945
• LogD (pH = 7.4): 4.6760945
• Log P: 4.6760945
• Molar Refractivity: 150.6206 cm^3
• Polarizability: 58.810307 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds