N-[2-(2-fluorophenyl)ethyl]-4-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase ID: 215408
• Molecular Formular: C35H29FN4O4
• Molecular Mass: 588.6275632
• Monoisotopic Mass: 588.21728365
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1ccc(C(=O)NCCc2c(F)cccc2)cc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C35H29FN4O4/c1-44-25-16-12-22(13-17-25)32-31-27(26-7-3-5-9-29(26)38-31)20-30-34(42)39(35(43)40(30)32)24-14-10-23(11-15-24)33(41)37-19-18-21-6-2-4-8-28(21)36/h2-17,30,32,38H,18-20H2,1H3,(H,37,41)/t30-,32?/m0/s1
• InChIKey: XJLLRRJXLBAVQS-TZYYSAMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)ethyl]-4-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)ethyl]-4-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

Database IDs

• PubChem SID: 164271318
• PubChem CID: 16406004

CALCULATED PROPERTIES

• Acid pKa: 12.916219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.5068927
• LogD (pH = 7.4): 5.5068913
• Log P: 5.5068927
• Molar Refractivity: 163.5537 cm^3
• Polarizability: 63.13102 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds