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 Formula	C₂₂H₂₄FN₃O₃
Molecular Weight	397.4 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	397.18016980 g/mol
Monoisotopic Mass	397.18016980 g/mol
Topological Polar Surface Area	71 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	640
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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