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2-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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ChemBase ID:
200749
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Molecular Formular:
C27H21ClFN3O2
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Molecular Mass:
473.9259432
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Monoisotopic Mass:
473.13063283
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SMILES and InChIs
SMILES:
N12C(C(=O)N(CC2=O)Cc2ccc(F)cc2)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
Canonical SMILES:
Fc1ccc(cc1)CN1CC(=O)N2C(C1=O)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
InChI:
InChI=1S/C27H21ClFN3O2/c28-18-9-7-17(8-10-18)26-25-21(20-3-1-2-4-22(20)30-25)13-23-27(34)31(15-24(33)32(23)26)14-16-5-11-19(29)12-6-16/h1-12,23,26,30H,13-15H2
InChIKey:
ZFJIJHIXYUWXCE-UHFFFAOYSA-N
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Cite this record
CBID:200749 http://www.chembase.cn/molecule-200749.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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IUPAC Traditional name
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2-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.169932
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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4.4873266
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LogD (pH = 7.4)
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4.4873266
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Log P
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4.4873266
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Molar Refractivity
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127.9485 cm3
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Polarizability
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50.067196 Å3
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Polar Surface Area
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56.41 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent