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

C19H14F5N3O — CID 170178187

IUPAC1'-methylimino-6'-(1,1,2,2,2-pentafluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
SMILESC/N=C1\NC(=O)C2(CCc3ncccc32)c2cc(C(F)(F)C(F)(F)F)ccc21
InChIInChI=1S/C19H14F5N3O/c1-25-15-11-5-4-10(18(20,21)19(22,23)24)9-13(11)17(16(28)27-15)7-6-14-12(17)3-2-8-26-14/h2-5,8-9H,6-7H2,1H3,(H,25,27,28)
InChIKeyNQHOUKMPKIMJJD-UHFFFAOYSA-N
MW395.33 g/mol
LogP3.47
Rot. Bonds1

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

1'-methylimino-6'-(1,1,2,2,2-pentafluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one (PubChem CID 170178187) has the molecular formula C19H14F5N3O and a molecular weight of 395.33 g/mol. Its IUPAC name is 1'-methylimino-6'-(1,1,2,2,2-pentafluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one.

Molecular Properties

Compound Name1'-methylimino-6'-(1,1,2,2,2-pentafluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
PubChem CID170178187
Molecular FormulaC19H14F5N3O
Molecular Weight395.33 g/mol
Exact Mass395.11
IUPAC Name1'-methylimino-6'-(1,1,2,2,2-pentafluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
SMILESC/N=C1\NC(=O)C2(CCc3ncccc32)c2cc(C(F)(F)C(F)(F)F)ccc21
InChIInChI=1S/C19H14F5N3O/c1-25-15-11-5-4-10(18(20,21)19(22,23)24)9-13(11)17(16(28)27-15)7-6-14-12(17)3-2-8-26-14/h2-5,8-9H,6-7H2,1H3,(H,25,27,28)
InChIKeyNQHOUKMPKIMJJD-UHFFFAOYSA-N
XLogP3.47
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-methylimino-6'-(1,1,2,2,2-pentafluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The IUPAC name of 1'-methylimino-6'-(1,1,2,2,2-pentafluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one (CID 170178187) is 1'-methylimino-6'-(1,1,2,2,2-pentafluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one.
What is the SMILES notation for 1'-methylimino-6'-(1,1,2,2,2-pentafluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The canonical SMILES for 1'-methylimino-6'-(1,1,2,2,2-pentafluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one is C/N=C1\NC(=O)C2(CCc3ncccc32)c2cc(C(F)(F)C(F)(F)F)ccc21.
What is the InChIKey of 1'-methylimino-6'-(1,1,2,2,2-pentafluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The InChIKey is NQHOUKMPKIMJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N3O/c1-25-15-11-5-4-10(18(20,21)19(22,23)24)9-13(11)17(16(28)27-15)7-6-14-12(17)3-2-8-26-14/h2-5,8-9H,6-7H2,1H3,(H,25,27,28).
What are the key properties of 1'-methylimino-6'-(1,1,2,2,2-pentafluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
1'-methylimino-6'-(1,1,2,2,2-pentafluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one has a molecular weight of 395.33 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methylimino-6'-(1,1,2,2,2-pentafluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one is sourced from PubChem (CID 170178187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).