N-[(2-fluorophenyl)methyl]-2-[(15S)-10-(3-methoxyphenyl)-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: 215121
• Molecular Formular: C34H27FN4O4
• Molecular Mass: 574.6009832
• Monoisotopic Mass: 574.20163358
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCc2c(F)cccc2)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccccc1F
• InChI: InChI=1S/C34H27FN4O4/c1-43-22-11-8-10-20(17-22)31-30-25(23-12-3-6-15-27(23)37-30)18-29-33(41)39(34(42)38(29)31)28-16-7-4-13-24(28)32(40)36-19-21-9-2-5-14-26(21)35/h2-17,29,31,37H,18-19H2,1H3,(H,36,40)/t29-,31?/m0/s1
• InChIKey: GFIVNWKNQUNDTP-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-2-[(15S)-10-(3-methoxyphenyl)-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-[(2-fluorophenyl)methyl]-2-[(15S)-10-(3-methoxyphenyl)-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: 164271031
• PubChem CID: 16405757

CALCULATED PROPERTIES

• Acid pKa: 12.884471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.218231
• LogD (pH = 7.4): 5.2182302
• Log P: 5.2182317
• Molar Refractivity: 158.7987 cm^3
• Polarizability: 61.290524 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds