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

C22H24F2N4O — CID 126483589

IUPAC5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one
SMILESNc1cc(F)cc2c(=O)[nH]c(CCCN3CCN(c4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C22H24F2N4O/c23-15-3-5-18(6-4-15)28-10-8-27(9-11-28)7-1-2-17-14-19-20(22(29)26-17)12-16(24)13-21(19)25/h3-6,12-14H,1-2,7-11,25H2,(H,26,29)
InChIKeyZCZXHBMPYFPNQW-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.14
Rot. Bonds5

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

5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one (PubChem CID 126483589) has the molecular formula C22H24F2N4O and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one
PubChem CID126483589
Molecular FormulaC22H24F2N4O
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC Name5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one
SMILESNc1cc(F)cc2c(=O)[nH]c(CCCN3CCN(c4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C22H24F2N4O/c23-15-3-5-18(6-4-15)28-10-8-27(9-11-28)7-1-2-17-14-19-20(22(29)26-17)12-16(24)13-21(19)25/h3-6,12-14H,1-2,7-11,25H2,(H,26,29)
InChIKeyZCZXHBMPYFPNQW-UHFFFAOYSA-N
XLogP3.14
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one (CID 126483589) is 5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one is Nc1cc(F)cc2c(=O)[nH]c(CCCN3CCN(c4ccc(F)cc4)CC3)cc12.
What is the InChIKey of 5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one?
The InChIKey is ZCZXHBMPYFPNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O/c23-15-3-5-18(6-4-15)28-10-8-27(9-11-28)7-1-2-17-14-19-20(22(29)26-17)12-16(24)13-21(19)25/h3-6,12-14H,1-2,7-11,25H2,(H,26,29).
What are the key properties of 5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one?
5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one has a molecular weight of 398.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 126483589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).