N-[(4-fluorophenyl)methyl]-2-[(15S)-10-methyl-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: 212119
• Molecular Formular: C28H23FN4O3
• Molecular Mass: 482.5056232
• Monoisotopic Mass: 482.17541884
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C28H23FN4O3/c1-16-25-21(19-6-2-4-8-22(19)31-25)14-24-27(35)33(28(36)32(16)24)23-9-5-3-7-20(23)26(34)30-15-17-10-12-18(29)13-11-17/h2-13,16,24,31H,14-15H2,1H3,(H,30,34)/t16?,24-/m0/s1
• InChIKey: KFTHGONTINZKQF-ODOSRFNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-2-[(15S)-10-methyl-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-[(4-fluorophenyl)methyl]-2-[(15S)-10-methyl-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: 164268029
• PubChem CID: 16404265

CALCULATED PROPERTIES

• Acid pKa: 12.916536
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0082374
• LogD (pH = 7.4): 4.0082364
• Log P: 4.0082374
• Molar Refractivity: 132.4715 cm^3
• Polarizability: 51.027866 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds