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

C23H26FN5O2 — CID 126483567

IUPAC4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(CCCc3cc4c(N)cc(F)cc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H26FN5O2/c24-16-12-20-19(21(25)13-16)14-17(27-23(20)31)2-1-7-28-8-10-29(11-9-28)18-5-3-15(4-6-18)22(26)30/h3-6,12-14H,1-2,7-11,25H2,(H2,26,30)(H,27,31)
InChIKeyCLTQHSPVFLJRRV-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.10
Rot. Bonds6

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

4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzamide (PubChem CID 126483567) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzamide
PubChem CID126483567
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(CCCc3cc4c(N)cc(F)cc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H26FN5O2/c24-16-12-20-19(21(25)13-16)14-17(27-23(20)31)2-1-7-28-8-10-29(11-9-28)18-5-3-15(4-6-18)22(26)30/h3-6,12-14H,1-2,7-11,25H2,(H2,26,30)(H,27,31)
InChIKeyCLTQHSPVFLJRRV-UHFFFAOYSA-N
XLogP2.10
TPSA108.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.10
H-Bond Donors ≤ 53
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]benzamide?
The IUPAC name of 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzamide (CID 126483567) is 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzamide?
The canonical SMILES for 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzamide is NC(=O)c1ccc(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]benzamide?
The InChIKey is CLTQHSPVFLJRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c24-16-12-20-19(21(25)13-16)14-17(27-23(20)31)2-1-7-28-8-10-29(11-9-28)18-5-3-15(4-6-18)22(26)30/h3-6,12-14H,1-2,7-11,25H2,(H2,26,30)(H,27,31).
What are the key properties of 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzamide?
4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzamide has a molecular weight of 423.49 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 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]benzamide is sourced from PubChem (CID 126483567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).