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

C23H24FN5O — CID 126483592

IUPAC4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CCCc3cc4c(N)cc(F)cc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H24FN5O/c24-17-12-21-20(22(26)13-17)14-18(27-23(21)30)2-1-7-28-8-10-29(11-9-28)19-5-3-16(15-25)4-6-19/h3-6,12-14H,1-2,7-11,26H2,(H,27,30)
InChIKeySDQYXOQWRCKNII-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.88
Rot. Bonds5

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

4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile (PubChem CID 126483592) has the molecular formula C23H24FN5O and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile
PubChem CID126483592
Molecular FormulaC23H24FN5O
Molecular Weight405.48 g/mol
Exact Mass405.20
IUPAC Name4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CCCc3cc4c(N)cc(F)cc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H24FN5O/c24-17-12-21-20(22(26)13-17)14-18(27-23(21)30)2-1-7-28-8-10-29(11-9-28)19-5-3-16(15-25)4-6-19/h3-6,12-14H,1-2,7-11,26H2,(H,27,30)
InChIKeySDQYXOQWRCKNII-UHFFFAOYSA-N
XLogP2.88
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile (CID 126483592) is 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(CCCc3cc4c(N)cc(F)cc4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile?
The InChIKey is SDQYXOQWRCKNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O/c24-17-12-21-20(22(26)13-17)14-18(27-23(21)30)2-1-7-28-8-10-29(11-9-28)19-5-3-16(15-25)4-6-19/h3-6,12-14H,1-2,7-11,26H2,(H,27,30).
What are the key properties of 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile?
4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile has a molecular weight of 405.48 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 126483592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).