6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one

C19H17F2N3O — CID 170178160

IUPAC6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
SMILESC/N=C1\NC(=O)C2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIInChI=1S/C19H17F2N3O/c1-18(20,21)11-5-6-12-14(10-11)19(17(25)24-16(12)22-2)8-7-15-13(19)4-3-9-23-15/h3-6,9-10H,7-8H2,1-2H3,(H,22,24,25)
InChIKeyPFTZYFOUUADGIB-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.93
Rot. Bonds1

About 6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one

6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one (PubChem CID 170178160) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is 6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one.

Molecular Properties

Compound Name6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
PubChem CID170178160
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
SMILESC/N=C1\NC(=O)C2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIInChI=1S/C19H17F2N3O/c1-18(20,21)11-5-6-12-14(10-11)19(17(25)24-16(12)22-2)8-7-15-13(19)4-3-9-23-15/h3-6,9-10H,7-8H2,1-2H3,(H,22,24,25)
InChIKeyPFTZYFOUUADGIB-UHFFFAOYSA-N
XLogP2.93
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one with MolForge

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Related Compounds

[(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 118734680
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
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
1'-(2,2,2-Trifluoroethylimino)-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
CID 170178600
4-fluoro-5'-(methylamino)-2'-(trifluoromethyl)-2,3-dihydro-7'H-spiro[indene-1,8'-[1,6]naphthyridin]-7'-one
CID 170178661

Frequently Asked Questions

What is the IUPAC name of 6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The IUPAC name of 6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one (CID 170178160) is 6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one.
What is the SMILES notation for 6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The canonical SMILES for 6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one is C/N=C1\NC(=O)C2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21.
What is the InChIKey of 6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The InChIKey is PFTZYFOUUADGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O/c1-18(20,21)11-5-6-12-14(10-11)19(17(25)24-16(12)22-2)8-7-15-13(19)4-3-9-23-15/h3-6,9-10H,7-8H2,1-2H3,(H,22,24,25).
What are the key properties of 6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one has a molecular weight of 341.36 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(1,1-difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one is sourced from PubChem (CID 170178160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).