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]-N-[4-(propan-2-yl)phenyl]benzamide

• ChemBase ID: 214997
• Molecular Formular: C35H29FN4O3
• Molecular Mass: 572.6281632
• Monoisotopic Mass: 572.22236903
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)Nc2ccc(cc2)C(C)C)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C35H29FN4O3/c1-20(2)21-13-17-24(18-14-21)37-33(41)26-8-4-6-10-29(26)40-34(42)30-19-27-25-7-3-5-9-28(25)38-31(27)32(39(30)35(40)43)22-11-15-23(36)16-12-22/h3-18,20,30,32,38H,19H2,1-2H3,(H,37,41)/t30-,32?/m0/s1
• InChIKey: JNRDSWPBRYQGGF-TZYYSAMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]-N-[4-(propan-2-yl)phenyl]benzamide
• IUPAC Traditional name: 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]-N-(4-isopropylphenyl)benzamide

Database IDs

• PubChem SID: 164270907
• PubChem CID: 16405653

CALCULATED PROPERTIES

• Acid pKa: 11.709211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.914007
• LogD (pH = 7.4): 6.9139867
• Log P: 6.914007
• Molar Refractivity: 163.4721 cm^3
• Polarizability: 62.561512 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds