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Also known as: 917389-21-0, Methyl 2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl)acetate, Schembl8746748, Cs-m2410, Akos037650396, Cs-14745
Molecular Formula
C19H16F4N2O4
Molecular Weight
412.3  g/mol
InChI Key
ZOBYBACEALCILX-UHFFFAOYSA-N

917389-21-0
1 2D Structure

917389-21-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
2.1.2 InChI
InChI=1S/C19H16F4N2O4/c1-28-15-7-6-10(19(21,22)23)8-14(15)25-13(9-16(26)29-2)11-4-3-5-12(20)17(11)24-18(25)27/h3-8,13H,9H2,1-2H3,(H,24,27)
2.1.3 InChI Key
ZOBYBACEALCILX-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=C(C=C(C=C1)C(F)(F)F)N2C(C3=C(C(=CC=C3)F)NC2=O)CC(=O)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 917389-21-0

2. Methyl 2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl)acetate

3. Schembl8746748

4. Cs-m2410

5. Akos037650396

6. Cs-14745

7. C12718

8. 4-quinazolineacetic Acid,8-fluoro-1,2,3,4-tetrahydro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-,methyl Ester

9. Methyl {8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl}acetate

10. Methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,4-dihydroquinazolin-4-yl]acetate

11. Methyl{8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl}acetate

12. Methyl2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl)acetate

2.3 Create Date
2007-02-05
3 Chemical and Physical Properties
Molecular Weight 412.3 g/mol
Molecular Formula C19H16F4N2O4
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass412.10461964 g/mol
Monoisotopic Mass412.10461964 g/mol
Topological Polar Surface Area67.9 Ų
Heavy Atom Count29
Formal Charge0
Complexity618
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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