2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide

• ChemBase ID: 214986
• Molecular Formular: C34H26ClFN4O3
• Molecular Mass: 593.0466432
• Monoisotopic Mass: 592.16774661
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCc2c(F)cccc2)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C34H26ClFN4O3/c35-22-10-7-9-21(18-22)31-30-25(23-11-2-5-14-27(23)38-30)19-29-33(42)40(34(43)39(29)31)28-15-6-3-12-24(28)32(41)37-17-16-20-8-1-4-13-26(20)36/h1-15,18,29,31,38H,16-17,19H2,(H,37,41)/t29-,31?/m0/s1
• InChIKey: AUFBKDBLAIVEEX-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(3-chlorophenyl)-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]-N-[2-(2-fluorophenyl)ethyl]benzamide
• IUPAC Traditional name: 2-[(15S)-10-(3-chlorophenyl)-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]-N-[2-(2-fluorophenyl)ethyl]benzamide

Database IDs

• PubChem SID: 164270896
• PubChem CID: 16405644

CALCULATED PROPERTIES

• Acid pKa: 12.893224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.2686086
• LogD (pH = 7.4): 6.268607
• Log P: 6.2686086
• Molar Refractivity: 161.8953 cm^3
• Polarizability: 62.48183 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