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(15S)-13-(3-methylphenyl)-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
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ChemBase ID:
200128
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Molecular Formular:
C26H21N3O2
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Molecular Mass:
407.46384
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Monoisotopic Mass:
407.16337693
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SMILES and InChIs
SMILES:
N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1cc(ccc1)C
Canonical SMILES:
Cc1cccc(c1)N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
InChI:
InChI=1S/C26H21N3O2/c1-16-8-7-11-18(14-16)28-25(30)22-15-20-19-12-5-6-13-21(19)27-23(20)24(29(22)26(28)31)17-9-3-2-4-10-17/h2-14,22,24,27H,15H2,1H3/t22-,24?/m0/s1
InChIKey:
PJRTZJSMXWTWDQ-OWJIYDKWSA-N
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Cite this record
CBID:200128 http://www.chembase.cn/molecule-200128.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(15S)-13-(3-methylphenyl)-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
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IUPAC Traditional name
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(15S)-13-(3-methylphenyl)-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-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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12.927017
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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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4.9478326
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LogD (pH = 7.4)
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4.9478316
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Log P
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4.9478326
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Molar Refractivity
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118.5726 cm3
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Polarizability
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46.65208 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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2
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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