5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

C18H17F2N3O — CID 159313816

IUPAC5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CC2)CC(F)(F)C3)c2ccncc2CC1=O
InChIInChI=1S/C18H17F2N3O/c19-18(20)10-17(11-18)2-5-23(6-3-17)16-13-1-4-22-9-12(13)7-15(24)14(16)8-21/h1,4,9H,2-3,5-7,10-11H2
InChIKeyZBIUGYRZVNIVFK-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.95
Rot. Bonds1

About 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 159313816) has the molecular formula C18H17F2N3O and a molecular weight of 329.35 g/mol. Its IUPAC name is 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID159313816
Molecular FormulaC18H17F2N3O
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CC2)CC(F)(F)C3)c2ccncc2CC1=O
InChIInChI=1S/C18H17F2N3O/c19-18(20)10-17(11-18)2-5-23(6-3-17)16-13-1-4-22-9-12(13)7-15(24)14(16)8-21/h1,4,9H,2-3,5-7,10-11H2
InChIKeyZBIUGYRZVNIVFK-UHFFFAOYSA-N
XLogP2.95
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 159313816) is 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is N#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)-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is ZBIUGYRZVNIVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O/c19-18(20)10-17(11-18)2-5-23(6-3-17)16-13-1-4-22-9-12(13)7-15(24)14(16)8-21/h1,4,9H,2-3,5-7,10-11H2.
What are the key properties of 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 329.35 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 159313816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).