CAS 173140-90-4

1 2D Structure

CAS 173140-90-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one

2.1.2 InChI

InChI=1S/C18H15NO3/c20-17-9-7-14-13(16-11-22-16)6-8-15(18(14)19-17)21-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,19,20)/t16-/m0/s1

2.1.3 InChI Key

IHJYYLJZVBVLEK-INIZCTEOSA-N

2.1.4 Canonical SMILES

C1C(O1)C2=C3C=CC(=O)NC3=C(C=C2)OCC4=CC=CC=C4

2.1.5 Isomeric SMILES

C1[C@H](O1)C2=C3C=CC(=O)NC3=C(C=C2)OCC4=CC=CC=C4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 173140-90-4

2. 2(1h)-quinolinone, 5-(2r)-oxiranyl-8-(phenylmethoxy)-

3. 5-[(2r)-oxiran-2-yl]-8-phenylmethoxy-1h-quinolin-2-one

4. 8-(benzyloxy)-5-[(2r)-oxiran-2-yl]quinolin-2(1h)-one

5. 8-(benzyloxy)-5-[(2r)-oxiran-2-yl]-1,2-dihydroquinolin-2-one

6. Schembl866306

7. Dtxsid90465922

8. Mfcd17018704

9. Zinc34183595

10. (r)-8-benzyloxy-5-oxiranylcarbostyril

11. Akos015999467

12. Ac-30183

13. As-70020

14. Cs-0047675

15. 5-(2r)-2-oxiranyl-8-(phenylmethoxy)-2(1h)-quinolinone

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₅NO₃
Molecular Weight	293.3 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	293.10519334 g/mol
Monoisotopic Mass	293.10519334 g/mol
Topological Polar Surface Area	50.9 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	444
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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