917389-21-0

1 2D Structure

2D Structure

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 Formula	C₁₉H₁₆F₄N₂O₄
Molecular Weight	412.3 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	412.10461964 g/mol
Monoisotopic Mass	412.10461964 g/mol
Topological Polar Surface Area	67.9 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	618
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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