5-(4,4-difluoropiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

C15H13F2N3O — CID 161012264

IUPAC5-(4,4-difluoropiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC(F)(F)CC2)c2ccncc2CC1=O
InChIInChI=1S/C15H13F2N3O/c16-15(17)2-5-20(6-3-15)14-11-1-4-19-9-10(11)7-13(21)12(14)8-18/h1,4,9H,2-3,5-7H2
InChIKeyTXGVBHGLYDCQNO-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.17
Rot. Bonds1

About 5-(4,4-difluoropiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

5-(4,4-difluoropiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 161012264) has the molecular formula C15H13F2N3O and a molecular weight of 289.28 g/mol. Its IUPAC name is 5-(4,4-difluoropiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(4,4-difluoropiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID161012264
Molecular FormulaC15H13F2N3O
Molecular Weight289.28 g/mol
Exact Mass289.10
IUPAC Name5-(4,4-difluoropiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC(F)(F)CC2)c2ccncc2CC1=O
InChIInChI=1S/C15H13F2N3O/c16-15(17)2-5-20(6-3-15)14-11-1-4-19-9-10(11)7-13(21)12(14)8-18/h1,4,9H,2-3,5-7H2
InChIKeyTXGVBHGLYDCQNO-UHFFFAOYSA-N
XLogP2.17
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluoropiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(4,4-difluoropiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 161012264) is 5-(4,4-difluoropiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(4,4-difluoropiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(4,4-difluoropiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(N2CCC(F)(F)CC2)c2ccncc2CC1=O.
What is the InChIKey of 5-(4,4-difluoropiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is TXGVBHGLYDCQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O/c16-15(17)2-5-20(6-3-15)14-11-1-4-19-9-10(11)7-13(21)12(14)8-18/h1,4,9H,2-3,5-7H2.
What are the key properties of 5-(4,4-difluoropiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(4,4-difluoropiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 289.28 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluoropiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 161012264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).