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

C25H23F2N5O — CID 154402487

IUPAC4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)c(F)c1
InChIInChI=1S/C25H23F2N5O/c26-17-11-20-19(22(29)12-17)13-23(30-25(20)33)16-2-3-18(10-16)31-5-7-32(8-6-31)24-4-1-15(14-28)9-21(24)27/h1,4,9-13,18H,2-3,5-8,29H2,(H,30,33)/t18-/m1/s1
InChIKeyAXXNBSKROWNMJJ-GOSISDBHSA-N
MW447.49 g/mol
LogP3.63
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]-3-fluorobenzonitrile

4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 154402487) has the molecular formula C25H23F2N5O and a molecular weight of 447.49 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]-3-fluorobenzonitrile.

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]-3-fluorobenzonitrile
PubChem CID154402487
Molecular FormulaC25H23F2N5O
Molecular Weight447.49 g/mol
Exact Mass447.19
IUPAC Name4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)c(F)c1
InChIInChI=1S/C25H23F2N5O/c26-17-11-20-19(22(29)12-17)13-23(30-25(20)33)16-2-3-18(10-16)31-5-7-32(8-6-31)24-4-1-15(14-28)9-21(24)27/h1,4,9-13,18H,2-3,5-8,29H2,(H,30,33)/t18-/m1/s1
InChIKeyAXXNBSKROWNMJJ-GOSISDBHSA-N
XLogP3.63
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-fluorophenyl)piperazin-1-yl]-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}acetamide
CID 11202184
4-(4-fluorophenyl)-N-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]benzamide
CID 9910346
3-[3-(3-Cyano-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-N-methyl-benzamide
CID 11730796
N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]benzamide
CID 57873520
4-[4-[(1R)-3-(5-amino-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
CID 118679197
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
4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzamide
CID 126483567
4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile
CID 126483579
5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one
CID 126483589
4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile
CID 126483592
4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide
CID 126483601
6-[4-(2-cyanophenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11248332

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]-3-fluorobenzonitrile?
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]-3-fluorobenzonitrile (CID 154402487) is 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-3-fluorobenzonitrile.
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]-3-fluorobenzonitrile?
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]-3-fluorobenzonitrile is N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)c(F)c1.
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]-3-fluorobenzonitrile?
The InChIKey is AXXNBSKROWNMJJ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H23F2N5O/c26-17-11-20-19(22(29)12-17)13-23(30-25(20)33)16-2-3-18(10-16)31-5-7-32(8-6-31)24-4-1-15(14-28)9-21(24)27/h1,4,9-13,18H,2-3,5-8,29H2,(H,30,33)/t18-/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]-3-fluorobenzonitrile?
4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 447.49 g/mol, XLogP of 3.63, 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]-3-fluorobenzonitrile is sourced from PubChem (CID 154402487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).