(2S)-9-(2,3-dimethoxyphenyl)-4-[2-(4-fluorophenyl)ethyl]-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: 209986
• Molecular Formular: C31H30FN3O4
• Molecular Mass: 527.5860032
• Monoisotopic Mass: 527.22203468
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccc(F)cc1)c1c(c(OC)ccc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C31H30FN3O4/c1-31-29-27(22-7-4-5-9-24(22)33-29)23(21-8-6-10-25(38-2)28(21)39-3)17-35(31)26(36)18-34(30(31)37)16-15-19-11-13-20(32)14-12-19/h4-14,23,33H,15-18H2,1-3H3/t23?,31-/m0/s1
• InChIKey: HVBLCHWWYFFDSR-HPTWYVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2,3-dimethoxyphenyl)-4-[2-(4-fluorophenyl)ethyl]-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)-9-(2,3-dimethoxyphenyl)-4-[2-(4-fluorophenyl)ethyl]-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: 164265896
• PubChem CID: 16403057

CALCULATED PROPERTIES

• Acid pKa: 14.901115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.003903
• LogD (pH = 7.4): 4.003903
• Log P: 4.003903
• Molar Refractivity: 145.8222 cm^3
• Polarizability: 56.927475 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds