CAS 530084-79-8

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

2.1.2 InChI

InChI=1S/C18H16BrNO3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h1-9,15,21H,10-11H2,(H,20,22)/t15-/m0/s1

2.1.3 InChI Key

GNFMSZCSSUZAGV-HNNXBMFYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)COC2=C3C(=C(C=C2)C(CBr)O)C=CC(=O)N3

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)COC2=C3C(=C(C=C2)[C@H](CBr)O)C=CC(=O)N3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 530084-79-8

2. 8-benzyloxy-5-((r)-2-bromo-1-hydroxyethyl)-1h-quinolinone

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

4. (r)-8-(benzyloxy)-5-(2-bromo-1-hydroxyethyl)-quinolin-2(1h)-one

5. Schembl99134

6. Dtxsid70468138

7. Amy16604

8. Mfcd20484048

9. Zinc77032083

10. 5-[(1r)-2-bromo-1-hydroxyethyl]-8-(phenylmethoxy)-2(1h)-quinolinone

11. Akos015999468

12. Ac-30182

13. Ds-17826

14. Cs-0156168

15. 8-benzyloxy-5-[(r)-(2-bromo-1-hydroxyethyl)]-carbostyril

16. 8-benzyloxy-5-((r)-2-bromo-1-hyroxyethyl)-1h-quinolin-2-one

17. 8-(benzyloxy)-5-[(1r)-2-bromo-1-hydroxyethyl]quinolin-2(1h)-one

18. 8-benzyloxy-5-((r)-2-bromo -1-hyroxyethyl)-1h-quinolin-2-one

19. 8-benzyloxy-5-((r)-2-bromo-1-hydroxyethyl)-1h-quinolin-2-one

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₆BrNO₃
Molecular Weight	374.2 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	373.03136 g/mol
Monoisotopic Mass	373.03136 g/mol
Topological Polar Surface Area	58.6 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	436
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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