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Also known as: 132812-72-7, 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1h-cycloocta[b]pyridin-2-one, 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta-[b]pyridin-2(1h)-one, Dtxsid90567071, Bcp06165, Zinc22007112
Molecular Formula
C17H18FNO
Molecular Weight
271.33  g/mol
InChI Key
NHKNCECTTVQJJR-UHFFFAOYSA-N

CAS 132812-72-7
1 2D Structure

CAS 132812-72-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one
2.1.2 InChI
InChI=1S/C17H18FNO/c18-13-9-7-12(8-10-13)15-11-17(20)19-16-6-4-2-1-3-5-14(15)16/h7-11H,1-6H2,(H,19,20)
2.1.3 InChI Key
NHKNCECTTVQJJR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CCCC2=C(CC1)C(=CC(=O)N2)C3=CC=C(C=C3)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 132812-72-7

2. 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1h-cycloocta[b]pyridin-2-one

3. 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta-[b]pyridin-2(1h)-one

4. Dtxsid90567071

5. Bcp06165

6. Zinc22007112

7. Akos015907068

8. Db-122994

9. Ft-0668683

10. D88050

11. A888253

12. 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-2(1h)-one

13. 4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-1h-cycloocta[b]pyridin-2-one

14. 4-(4-fluorophenyl)-1h,2h,5h,6h,7h,8h,9h,10h-cycloocta[b]pyridin-2-one

2.3 Create Date
2007-02-09
3 Chemical and Physical Properties
Molecular Weight 271.33 g/mol
Molecular Formula C17H18FNO
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass271.137242360 g/mol
Monoisotopic Mass271.137242360 g/mol
Topological Polar Surface Area29.1 Ų
Heavy Atom Count20
Formal Charge0
Complexity444
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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