1'-(2,2,2-trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one

C19H13F6N3O — CID 170178600

IUPAC1'-(2,2,2-trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
SMILESO=C1N/C(=N\CC(F)(F)F)c2ccc(C(F)(F)F)cc2C12CCc1ncccc12
InChIInChI=1S/C19H13F6N3O/c20-18(21,22)9-27-15-11-4-3-10(19(23,24)25)8-13(11)17(16(29)28-15)6-5-14-12(17)2-1-7-26-14/h1-4,7-8H,5-6,9H2,(H,27,28,29)
InChIKeyHYUIDUOJBDQLFR-UHFFFAOYSA-N
MW413.32 g/mol
LogP3.77
Rot. Bonds1

About 1'-(2,2,2-trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one

1'-(2,2,2-trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one (PubChem CID 170178600) has the molecular formula C19H13F6N3O and a molecular weight of 413.32 g/mol. Its IUPAC name is 1'-(2,2,2-trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one.

Molecular Properties

Compound Name1'-(2,2,2-trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
PubChem CID170178600
Molecular FormulaC19H13F6N3O
Molecular Weight413.32 g/mol
Exact Mass413.10
IUPAC Name1'-(2,2,2-trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
SMILESO=C1N/C(=N\CC(F)(F)F)c2ccc(C(F)(F)F)cc2C12CCc1ncccc12
InChIInChI=1S/C19H13F6N3O/c20-18(21,22)9-27-15-11-4-3-10(19(23,24)25)8-13(11)17(16(29)28-15)6-5-14-12(17)2-1-7-26-14/h1-4,7-8H,5-6,9H2,(H,27,28,29)
InChIKeyHYUIDUOJBDQLFR-UHFFFAOYSA-N
XLogP3.77
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-Methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one
CID 170178075
1'-Methylimino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
CID 170178093
6-Fluoro-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one
CID 170178118
1',1'-dimethyl-5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-indene]-7-one
CID 170178119
6'-Cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
CID 170178155
6'-Cyclopropyl-7'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
CID 170178159
6'-(1,1-Difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
CID 170178160
5-Fluoro-5'-methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one
CID 170178161
1'-Methylimino-6'-(1,1,2,2,2-pentafluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
CID 170178187
5'-Methylimino-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one
CID 170178503
4-fluoro-5'-(methylamino)-2'-(trifluoromethyl)-2,3-dihydro-7'H-spiro[indene-1,8'-[1,6]naphthyridin]-7'-one
CID 170178661
5-Methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,7'-5,6-dihydrocyclopenta[b]pyridine]-7-one
CID 178307203

Frequently Asked Questions

What is the IUPAC name of 1'-(2,2,2-trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The IUPAC name of 1'-(2,2,2-trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one (CID 170178600) is 1'-(2,2,2-trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one.
What is the SMILES notation for 1'-(2,2,2-trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The canonical SMILES for 1'-(2,2,2-trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one is O=C1N/C(=N\CC(F)(F)F)c2ccc(C(F)(F)F)cc2C12CCc1ncccc12.
What is the InChIKey of 1'-(2,2,2-trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The InChIKey is HYUIDUOJBDQLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O/c20-18(21,22)9-27-15-11-4-3-10(19(23,24)25)8-13(11)17(16(29)28-15)6-5-14-12(17)2-1-7-26-14/h1-4,7-8H,5-6,9H2,(H,27,28,29).
What are the key properties of 1'-(2,2,2-trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
1'-(2,2,2-trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one has a molecular weight of 413.32 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,2,2-trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one is sourced from PubChem (CID 170178600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).