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Also known as: 870281-85-9, Tert-butyl n-[(1s)-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate, (s)-tert-butyl 1-(5-fluoro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)propylcarbamate, (s)-[1-(5-fluoro-4-oxo-3-phenyl-3,4-dihydro-quinazolin-2-yl)-propyl]-carbamic acid tert-butyl ester, Schembl357924, Amy9242
Molecular Formula
C22H24FN3O3
Molecular Weight
397.4  g/mol
InChI Key
QFOZQYXYXFTQNB-INIZCTEOSA-N

CAS 870281-85-9
1 2D Structure

CAS 870281-85-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl N-[(1S)-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
2.1.2 InChI
InChI=1S/C22H24FN3O3/c1-5-16(25-21(28)29-22(2,3)4)19-24-17-13-9-12-15(23)18(17)20(27)26(19)14-10-7-6-8-11-14/h6-13,16H,5H2,1-4H3,(H,25,28)/t16-/m0/s1
2.1.3 InChI Key
QFOZQYXYXFTQNB-INIZCTEOSA-N
2.1.4 Canonical SMILES
CCC(C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC(=O)OC(C)(C)C
2.1.5 Isomeric SMILES
CC[C@@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC(=O)OC(C)(C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 870281-85-9

2. Tert-butyl N-[(1s)-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate

3. (s)-tert-butyl 1-(5-fluoro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)propylcarbamate

4. (s)-[1-(5-fluoro-4-oxo-3-phenyl-3,4-dihydro-quinazolin-2-yl)-propyl]-carbamic Acid Tert-butyl Ester

5. Schembl357924

6. Amy9242

7. Mfcd28134524

8. Akos024462669

9. Zinc113651353

10. Ds-7774

11. Ac-30093

12. Cs-0010894

13. C76846

14. A855346

15. (s)-tert-butyl(1-(5-fluoro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)propyl)carbamate

2.3 Create Date
2012-08-20
3 Chemical and Physical Properties
Molecular Weight 397.4 g/mol
Molecular Formula C22H24FN3O3
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass397.18016980 g/mol
Monoisotopic Mass397.18016980 g/mol
Topological Polar Surface Area71 Ų
Heavy Atom Count29
Formal Charge0
Complexity640
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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