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

C25H24FN5O — CID 118679202

IUPAC4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)cc1
InChIInChI=1S/C25H24FN5O/c26-18-12-22-21(23(28)13-18)14-24(29-25(22)32)17-3-6-20(11-17)31-9-7-30(8-10-31)19-4-1-16(15-27)2-5-19/h1-2,4-5,11-14,20H,3,6-10,28H2,(H,29,32)/t20-/m1/s1
InChIKeyPQHSBQMZINJNST-HXUWFJFHSA-N
MW429.50 g/mol
LogP3.49
Rot. Bonds3

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

4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile (PubChem CID 118679202) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
PubChem CID118679202
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)cc1
InChIInChI=1S/C25H24FN5O/c26-18-12-22-21(23(28)13-18)14-24(29-25(22)32)17-3-6-20(11-17)31-9-7-30(8-10-31)19-4-1-16(15-27)2-5-19/h1-2,4-5,11-14,20H,3,6-10,28H2,(H,29,32)/t20-/m1/s1
InChIKeyPQHSBQMZINJNST-HXUWFJFHSA-N
XLogP3.49
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.49
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-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile (CID 118679202) is 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
The InChIKey is PQHSBQMZINJNST-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24FN5O/c26-18-12-22-21(23(28)13-18)14-24(29-25(22)32)17-3-6-20(11-17)31-9-7-30(8-10-31)19-4-1-16(15-27)2-5-19/h1-2,4-5,11-14,20H,3,6-10,28H2,(H,29,32)/t20-/m1/s1.
What are the key properties of 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile has a molecular weight of 429.50 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 118679202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).