5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one

C19H18F2N2O — CID 158976109

IUPAC5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC3(CC2)CC(F)(F)C3)c2ccncc2CC1=O
InChIInChI=1S/C19H18F2N2O/c1-2-14-16(24)9-13-10-22-6-3-15(13)17(14)23-7-4-18(5-8-23)11-19(20,21)12-18/h1,3,6,10H,4-5,7-9,11-12H2
InChIKeyNLFIUBQCYJSPFQ-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.06
Rot. Bonds1

About 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one

5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one (PubChem CID 158976109) has the molecular formula C19H18F2N2O and a molecular weight of 328.36 g/mol. Its IUPAC name is 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one.

Molecular Properties

Compound Name5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one
PubChem CID158976109
Molecular FormulaC19H18F2N2O
Molecular Weight328.36 g/mol
Exact Mass328.14
IUPAC Name5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC3(CC2)CC(F)(F)C3)c2ccncc2CC1=O
InChIInChI=1S/C19H18F2N2O/c1-2-14-16(24)9-13-10-22-6-3-15(13)17(14)23-7-4-18(5-8-23)11-19(20,21)12-18/h1,3,6,10H,4-5,7-9,11-12H2
InChIKeyNLFIUBQCYJSPFQ-UHFFFAOYSA-N
XLogP3.06
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one?
The IUPAC name of 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one (CID 158976109) is 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one.
What is the SMILES notation for 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one?
The canonical SMILES for 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one is C#CC1=C(N2CCC3(CC2)CC(F)(F)C3)c2ccncc2CC1=O.
What is the InChIKey of 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one?
The InChIKey is NLFIUBQCYJSPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O/c1-2-14-16(24)9-13-10-22-6-3-15(13)17(14)23-7-4-18(5-8-23)11-19(20,21)12-18/h1,3,6,10H,4-5,7-9,11-12H2.
What are the key properties of 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one?
5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one has a molecular weight of 328.36 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one is sourced from PubChem (CID 158976109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).