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

• ChemBase ID: 214760
• Molecular Formular: C34H27FN4O3
• Molecular Mass: 558.6015832
• Monoisotopic Mass: 558.20671896
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NCCc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C34H27FN4O3/c35-23-16-14-21(15-17-23)18-19-36-32(40)25-11-5-7-13-28(25)39-33(41)29-20-26-24-10-4-6-12-27(24)37-30(26)31(38(29)34(39)42)22-8-2-1-3-9-22/h1-17,29,31,37H,18-20H2,(H,36,40)/t29-,31?/m0/s1
• InChIKey: MORUDSXDMRCCBP-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270670
• PubChem CID: 16405438

CALCULATED PROPERTIES

• Acid pKa: 12.893229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.6645637
• LogD (pH = 7.4): 5.6645627
• Log P: 5.664564
• Molar Refractivity: 157.0905 cm^3
• Polarizability: 60.61557 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds