1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one

2.1.2 InChI

InChI=1S/C17H16FN3O/c1-2-13(19)16-20-14-10-6-9-12(18)15(14)17(22)21(16)11-7-4-3-5-8-11/h3-10,13H,2,19H2,1H3/t13-/m0/s1

2.1.3 InChI Key

BNMGOWXQUZHWIO-ZDUSSCGKSA-N

2.1.4 Canonical SMILES

CCC(C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)N

2.1.5 Isomeric SMILES

CC[C@@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 870281-86-0

2. 2-[(1s)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one

3. 2-[(1s)-1-aminoprpyl]-5-fluoro-3-phenyl-4(3h)-quinazolinone

4. [(s)-2-(1-aminopropyl)-5-fluoro-3-phenylquinazolin-4(3h)-one]

5. 2-[(1s)-1-aminopropyl]-5-fluoro-3-phenyl-4(3h)-quinazolinone

6. 4(3h)-quinazolinone, 2-[(1s)-1-aminopropyl]-5-fluoro-3-phenyl-

7. Schembl356152

8. 2-[(1s)-1-aminopropyl]-5-fluoro-3-phenyl-3,4-dihydroquinazolin-4-one

9. Amy9228

10. Dtxsid901186785

11. Cs-m1256

12. Mfcd22124614

13. Zinc95079999

14. Akos024462668

15. Ds-7776

16. Ac-29966

17. F52357

18. (s)-2-(1-amino-propyl)-5-fluoro-3-phenyl-3h-quinazolin-4-one

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₆FN₃O
Molecular Weight	297.33 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	297.12774030 g/mol
Monoisotopic Mass	297.12774030 g/mol
Topological Polar Surface Area	58.7 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	447
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

CAS 870281-86-0