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Also known as: 870281-86-0, 2-[(1s)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one, 2-[(1s)-1-aminoprpyl]-5-fluoro-3-phenyl-4(3h)-quinazolinone, [(s)-2-(1-aminopropyl)-5-fluoro-3-phenylquinazolin-4(3h)-one], 2-[(1s)-1-aminopropyl]-5-fluoro-3-phenyl-4(3h)-quinazolinone, 4(3h)-quinazolinone, 2-[(1s)-1-aminopropyl]-5-fluoro-3-phenyl-
Molecular Formula
C17H16FN3O
Molecular Weight
297.33  g/mol
InChI Key
BNMGOWXQUZHWIO-ZDUSSCGKSA-N

CAS 870281-86-0
1 2D Structure

CAS 870281-86-0

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 Weight 297.33 g/mol
Molecular Formula C17H16FN3O
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass297.12774030 g/mol
Monoisotopic Mass297.12774030 g/mol
Topological Polar Surface Area58.7 Ų
Heavy Atom Count22
Formal Charge0
Complexity447
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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