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(2S)-4-(3-fluorophenyl)-8-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
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ChemBase ID:
210148
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Molecular Formular:
C27H22FN3O3
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Molecular Mass:
455.4802832
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Monoisotopic Mass:
455.1645198
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SMILES and InChIs
SMILES:
[C@@]12(N(C(=O)N(C2=O)c2cc(F)ccc2)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
Canonical SMILES:
COc1ccccc1C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1cccc(c1)F
InChI:
InChI=1S/C27H22FN3O3/c1-27-24-23(19-11-3-5-12-21(19)29-24)20(18-10-4-6-13-22(18)34-2)15-30(27)26(33)31(25(27)32)17-9-7-8-16(28)14-17/h3-14,20,29H,15H2,1-2H3/t20?,27-/m0/s1
InChIKey:
QPDBYEHWTGMUQO-OHMHCFLMSA-N
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Cite this record
CBID:210148 http://www.chembase.cn/molecule-210148.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-4-(3-fluorophenyl)-8-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
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IUPAC Traditional name
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(2S)-4-(3-fluorophenyl)-8-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-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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14.899626
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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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4.5667443
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LogD (pH = 7.4)
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4.5667443
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Log P
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4.5667443
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Molar Refractivity
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125.2081 cm3
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Polarizability
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48.864796 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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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)
Description
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Isomers
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Show
data source
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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