N-(4-fluorophenyl)-2-[(15S)-10-(4-fluorophenyl)-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: 211515
• Molecular Formular: C32H22F2N4O3
• Molecular Mass: 548.5388864
• Monoisotopic Mass: 548.16599702
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)Nc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)F)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C32H22F2N4O3/c33-19-11-9-18(10-12-19)29-28-24(22-5-1-3-7-25(22)36-28)17-27-31(40)38(32(41)37(27)29)26-8-4-2-6-23(26)30(39)35-21-15-13-20(34)14-16-21/h1-16,27,29,36H,17H2,(H,35,39)/t27-,29?/m0/s1
• InChIKey: FYSXNGNTPAPILU-BVOOQYFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-2-[(15S)-10-(4-fluorophenyl)-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)-2-[(15S)-10-(4-fluorophenyl)-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: 164267425
• PubChem CID: 16403910

CALCULATED PROPERTIES

• Acid pKa: 11.068452
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.811699
• LogD (pH = 7.4): 5.811611
• Log P: 5.8117
• Molar Refractivity: 149.4977 cm^3
• Polarizability: 56.779305 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds