4-[4-[3-[5-(diethylamino)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propyl]piperazin-1-yl]benzonitrile

C27H32FN5O — CID 126483594

IUPAC4-[4-[3-[5-(diethylamino)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propyl]piperazin-1-yl]benzonitrile
SMILESCCN(CC)c1cc(F)cc2c(=O)[nH]c(CCCN3CCN(c4ccc(C#N)cc4)CC3)cc12
InChIInChI=1S/C27H32FN5O/c1-3-32(4-2)26-17-21(28)16-25-24(26)18-22(30-27(25)34)6-5-11-31-12-14-33(15-13-31)23-9-7-20(19-29)8-10-23/h7-10,16-18H,3-6,11-15H2,1-2H3,(H,30,34)
InChIKeyLAIHXLWGORVTOG-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.14
Rot. Bonds8

About 4-[4-[3-[5-(diethylamino)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propyl]piperazin-1-yl]benzonitrile

4-[4-[3-[5-(diethylamino)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propyl]piperazin-1-yl]benzonitrile (PubChem CID 126483594) has the molecular formula C27H32FN5O and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-[4-[3-[5-(diethylamino)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[5-(diethylamino)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propyl]piperazin-1-yl]benzonitrile
PubChem CID126483594
Molecular FormulaC27H32FN5O
Molecular Weight461.59 g/mol
Exact Mass461.26
IUPAC Name4-[4-[3-[5-(diethylamino)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propyl]piperazin-1-yl]benzonitrile
SMILESCCN(CC)c1cc(F)cc2c(=O)[nH]c(CCCN3CCN(c4ccc(C#N)cc4)CC3)cc12
InChIInChI=1S/C27H32FN5O/c1-3-32(4-2)26-17-21(28)16-25-24(26)18-22(30-27(25)34)6-5-11-31-12-14-33(15-13-31)23-9-7-20(19-29)8-10-23/h7-10,16-18H,3-6,11-15H2,1-2H3,(H,30,34)
InChIKeyLAIHXLWGORVTOG-UHFFFAOYSA-N
XLogP4.14
TPSA66.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[5-(diethylamino)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-[5-(diethylamino)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propyl]piperazin-1-yl]benzonitrile (CID 126483594) is 4-[4-[3-[5-(diethylamino)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-[5-(diethylamino)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-[5-(diethylamino)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propyl]piperazin-1-yl]benzonitrile is CCN(CC)c1cc(F)cc2c(=O)[nH]c(CCCN3CCN(c4ccc(C#N)cc4)CC3)cc12.
What is the InChIKey of 4-[4-[3-[5-(diethylamino)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propyl]piperazin-1-yl]benzonitrile?
The InChIKey is LAIHXLWGORVTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O/c1-3-32(4-2)26-17-21(28)16-25-24(26)18-22(30-27(25)34)6-5-11-31-12-14-33(15-13-31)23-9-7-20(19-29)8-10-23/h7-10,16-18H,3-6,11-15H2,1-2H3,(H,30,34).
What are the key properties of 4-[4-[3-[5-(diethylamino)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propyl]piperazin-1-yl]benzonitrile?
4-[4-[3-[5-(diethylamino)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propyl]piperazin-1-yl]benzonitrile has a molecular weight of 461.59 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[5-(diethylamino)-7-fluoro-1-oxo-2H-isoquinolin-3-yl]propyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 126483594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).