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

C18H14F2N2O2 — CID 170178424

IUPAC6'-(1,1-difluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione
SMILESCC(F)(F)c1ccc2c(c1)C1(CCc3ncccc31)C(=O)NC2=O
InChIInChI=1S/C18H14F2N2O2/c1-17(19,20)10-4-5-11-13(9-10)18(16(24)22-15(11)23)7-6-14-12(18)3-2-8-21-14/h2-5,8-9H,6-7H2,1H3,(H,22,23,24)
InChIKeyLPGVJSXEZZFSKT-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.70
Rot. Bonds1

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

6'-(1,1-difluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione (PubChem CID 170178424) has the molecular formula C18H14F2N2O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is 6'-(1,1-difluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione.

Molecular Properties

Compound Name6'-(1,1-difluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione
PubChem CID170178424
Molecular FormulaC18H14F2N2O2
Molecular Weight328.32 g/mol
Exact Mass328.10
IUPAC Name6'-(1,1-difluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione
SMILESCC(F)(F)c1ccc2c(c1)C1(CCc3ncccc31)C(=O)NC2=O
InChIInChI=1S/C18H14F2N2O2/c1-17(19,20)10-4-5-11-13(9-10)18(16(24)22-15(11)23)7-6-14-12(18)3-2-8-21-14/h2-5,8-9H,6-7H2,1H3,(H,22,23,24)
InChIKeyLPGVJSXEZZFSKT-UHFFFAOYSA-N
XLogP2.70
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
CID 170178183
6'-cyclopropylspiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione
CID 170178410
(5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
CID 170178733
(5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
CID 170178334
5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one
CID 170178075
6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
CID 170178594
2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-5',7'-dione
CID 170178455
5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydrocyclopenta[b]pyridine-5-carboxylic acid
CID 138110706
5-(trifluoromethyl)-7,8-dihydro-6H-quinolin-5-ol
CID 137333292
spiro[indeno[1,2-b]pyridine-5,3'-pyrrolidine]-2',5'-dione
CID 14075046
5-(aminomethyl)-6,7-dihydrocyclopenta[b]pyridin-5-ol
CID 83905435
5-hydroxy-6,7-dihydrocyclopenta[b]pyridine-5-carboxylic acid
CID 83906286

Frequently Asked Questions

What is the IUPAC name of 6'-(1,1-difluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione?
The IUPAC name of 6'-(1,1-difluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione (CID 170178424) is 6'-(1,1-difluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione.
What is the SMILES notation for 6'-(1,1-difluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione?
The canonical SMILES for 6'-(1,1-difluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione is CC(F)(F)c1ccc2c(c1)C1(CCc3ncccc31)C(=O)NC2=O.
What is the InChIKey of 6'-(1,1-difluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione?
The InChIKey is LPGVJSXEZZFSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O2/c1-17(19,20)10-4-5-11-13(9-10)18(16(24)22-15(11)23)7-6-14-12(18)3-2-8-21-14/h2-5,8-9H,6-7H2,1H3,(H,22,23,24).
What are the key properties of 6'-(1,1-difluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione?
6'-(1,1-difluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione has a molecular weight of 328.32 g/mol, XLogP of 2.70, 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)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione is sourced from PubChem (CID 170178424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).