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2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide

ChemBase ID: 341429
Molecular Formular: C25H27F2N5O3
Molecular Mass: 483.5103864
Monoisotopic Mass: 483.20819619
SMILES and InChIs

SMILES:
C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)c1c(F)cccc1
Canonical SMILES:
CN(CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)c1ccccc1F)C
InChI:
InChI=1S/C25H27F2N5O3/c1-30(2)10-11-32-23(34)14-25(24(32)35,17-6-4-5-7-18(17)27)13-22(33)31(3)15-21-28-19-9-8-16(26)12-20(19)29-21/h4-9,12H,10-11,13-15H2,1-3H3,(H,28,29)
InChIKey:
PHMZRJAVICTIRZ-UHFFFAOYSA-N

Cite this record

CBID:341429 http://www.chembase.cn/molecule-341429.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide
IUPAC Traditional name
2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide
Synonyms
2-[1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylacetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.070489  H Acceptors
H Donor LogD (pH = 5.5) -1.4294732 
LogD (pH = 7.4) 0.4648103  Log P 1.6156917 
Molar Refractivity 125.5326 cm3 Polarizability 48.979023 Å3
Polar Surface Area 89.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.53  LOG S -4.32 
Polar Surface Area 89.61 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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