4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile

C23H21FN4O — CID 59534931

IUPAC4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
SMILESCC(=O)N1CCC(Nc2cc(-c3ccc(C#N)c(F)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H21FN4O/c1-15(29)28-8-5-20(6-9-28)27-23-12-19(10-17-4-7-26-14-21(17)23)16-2-3-18(13-25)22(24)11-16/h2-4,7,10-12,14,20,27H,5-6,8-9H2,1H3
InChIKeyNUQNNAHAGOEXRV-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.34
Rot. Bonds3

About 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile

4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile (PubChem CID 59534931) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
PubChem CID59534931
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
SMILESCC(=O)N1CCC(Nc2cc(-c3ccc(C#N)c(F)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H21FN4O/c1-15(29)28-8-5-20(6-9-28)27-23-12-19(10-17-4-7-26-14-21(17)23)16-2-3-18(13-25)22(24)11-16/h2-4,7,10-12,14,20,27H,5-6,8-9H2,1H3
InChIKeyNUQNNAHAGOEXRV-UHFFFAOYSA-N
XLogP4.34
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile (CID 59534931) is 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile is CC(=O)N1CCC(Nc2cc(-c3ccc(C#N)c(F)c3)cc3ccncc23)CC1.
What is the InChIKey of 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
The InChIKey is NUQNNAHAGOEXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-15(29)28-8-5-20(6-9-28)27-23-12-19(10-17-4-7-26-14-21(17)23)16-2-3-18(13-25)22(24)11-16/h2-4,7,10-12,14,20,27H,5-6,8-9H2,1H3.
What are the key properties of 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile has a molecular weight of 388.45 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 59534931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).