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(2S)-4-[2-(2-fluorophenyl)ethyl]-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
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ChemBase ID:
210245
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Molecular Formular:
C30H28FN3O3
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Molecular Mass:
497.5600232
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Monoisotopic Mass:
497.21146999
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SMILES and InChIs
SMILES:
[C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1c(F)cccc1)c1c(OC)cccc1)c1c([nH]3)cccc1)C
Canonical SMILES:
COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccccc1F
InChI:
InChI=1S/C30H28FN3O3/c1-30-28-27(21-11-4-7-13-24(21)32-28)22(20-10-5-8-14-25(20)37-2)17-34(30)26(35)18-33(29(30)36)16-15-19-9-3-6-12-23(19)31/h3-14,22,32H,15-18H2,1-2H3/t22?,30-/m0/s1
InChIKey:
YUJRZPDKPTXOHN-YBJSGSKQSA-N
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Cite this record
CBID:210245 http://www.chembase.cn/molecule-210245.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-4-[2-(2-fluorophenyl)ethyl]-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
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IUPAC Traditional name
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(2S)-4-[2-(2-fluorophenyl)ethyl]-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-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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14.9011345
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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4.1615744
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LogD (pH = 7.4)
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4.1615744
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Log P
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4.1615744
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Molar Refractivity
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139.359 cm3
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Polarizability
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54.40744 Å3
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Polar Surface Area
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65.64 Å2
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Rotatable Bonds
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5
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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