F3398-5698

Iupac Name：(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

CAS No.: 569-83-5

Molecular Weight：354.4

Modify Date.: 2022-02-11 23:32

1. Names and Identifiers

1.1 Name: F3398-5698
1.2 Synonyms: AKOS004940174 MCULE-7927590295 MOLPORT-009-709-961 n-(2,5-difluorophenyl)-2-((6-(2-methoxybenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl)thio)acetamide n-(2,5-difluorophenyl)-2-({6-[(2-methoxyphenyl)methyl]-4-oxo-3h,5h,7h,8h-pyrido[4,3-d]pyrimidin-2-yl}sulfanyl)acetamide n-(2,5-difluorophenyl)-2-{[6-(2-methoxybenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetamide n-(2,5-difluorophenyl)-2-{[6-(2-methoxybenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]thio}acetamide STL128951 VU0620723-1 ZINC33331788

1.6 Inchi: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+

2. Properties

3. Computational chemical data

Molecular Weight: 354.4g/mol
Molecular Formula: C_₁₄H_₁₆N_₄O_₂
Compound Is Canonicalized: True
XLogP3-AA: 5.1
Exact Mass: 354.14672380
Monoisotopic Mass: 354.14672380
Complexity: 515
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 87
Heavy Atom Count: 26
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

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