N-[2-(4-fluorophenyl)ethyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase ID: 202476
• Molecular Formular: C30H27FN4O4
• Molecular Mass: 526.5581832
• Monoisotopic Mass: 526.20163358
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCc2ccc(F)cc2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C30H27FN4O4/c1-30-26-21(23-17-20(39-2)11-12-24(23)33-26)14-16-34(30)29(38)35(28(30)37)25-6-4-3-5-22(25)27(36)32-15-13-18-7-9-19(31)10-8-18/h3-12,17,33H,13-16H2,1-2H3,(H,32,36)/t30-/m0/s1
• InChIKey: MFKKOLJBUKZTNI-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

Database IDs

• PubChem SID: 164258386
• PubChem CID: 6570534

CALCULATED PROPERTIES

• Acid pKa: 14.0838585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1554184
• LogD (pH = 7.4): 4.1554184
• Log P: 4.1554184
• Molar Refractivity: 143.9842 cm^3
• Polarizability: 55.39409 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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