8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one

C25H32FN3O — CID 176964616

IUPAC8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one
SMILESC=C(/C=C\CN1CCN(C2CCC(c3cc4cccc(F)c4c(=O)[nH]3)C2)CC1)CC
InChIInChI=1S/C25H32FN3O/c1-3-18(2)6-5-11-28-12-14-29(15-13-28)21-10-9-19(16-21)23-17-20-7-4-8-22(26)24(20)25(30)27-23/h4-8,17,19,21H,2-3,9-16H2,1H3,(H,27,30)/b6-5-
InChIKeyKTLYRLIWTLJPCC-WAYWQWQTSA-N
MW409.55 g/mol
LogP4.44
Rot. Bonds6

About 8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one

8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one (PubChem CID 176964616) has the molecular formula C25H32FN3O and a molecular weight of 409.55 g/mol. Its IUPAC name is 8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one
PubChem CID176964616
Molecular FormulaC25H32FN3O
Molecular Weight409.55 g/mol
Exact Mass409.25
IUPAC Name8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one
SMILESC=C(/C=C\CN1CCN(C2CCC(c3cc4cccc(F)c4c(=O)[nH]3)C2)CC1)CC
InChIInChI=1S/C25H32FN3O/c1-3-18(2)6-5-11-28-12-14-29(15-13-28)21-10-9-19(16-21)23-17-20-7-4-8-22(26)24(20)25(30)27-23/h4-8,17,19,21H,2-3,9-16H2,1H3,(H,27,30)/b6-5-
InChIKeyKTLYRLIWTLJPCC-WAYWQWQTSA-N
XLogP4.44
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 176964668
6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 176964503
5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide
CID 176964447
8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one
CID 176964421
3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one
CID 176964610
6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide
CID 176964568
8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one
CID 176964526
5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 176964801
3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile
CID 169148813
3-ethyl-6-[(1R,3S)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one
CID 176560435
6-chloro-5-[4-[(1S,3R)-3-(5-ethyl-6-oxo-1H-pyridin-2-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 176560429
5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176964834

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one?
The IUPAC name of 8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one (CID 176964616) is 8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one?
The canonical SMILES for 8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one is C=C(/C=C\CN1CCN(C2CCC(c3cc4cccc(F)c4c(=O)[nH]3)C2)CC1)CC.
What is the InChIKey of 8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one?
The InChIKey is KTLYRLIWTLJPCC-WAYWQWQTSA-N. The full InChI is InChI=1S/C25H32FN3O/c1-3-18(2)6-5-11-28-12-14-29(15-13-28)21-10-9-19(16-21)23-17-20-7-4-8-22(26)24(20)25(30)27-23/h4-8,17,19,21H,2-3,9-16H2,1H3,(H,27,30)/b6-5-.
What are the key properties of 8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one?
8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one has a molecular weight of 409.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 176964616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).