8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one

C25H27F2N3O — CID 176964526

IUPAC8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c([C@@H]2CC[C@@H](CN3CCN(c4ccc(F)cc4)CC3)C2)cc2cccc(F)c12
InChIInChI=1S/C25H27F2N3O/c26-20-6-8-21(9-7-20)30-12-10-29(11-13-30)16-17-4-5-18(14-17)23-15-19-2-1-3-22(27)24(19)25(31)28-23/h1-3,6-9,15,17-18H,4-5,10-14,16H2,(H,28,31)/t17-,18-/m1/s1
InChIKeyAHPDDDPQJQTZAE-QZTJIDSGSA-N
MW423.51 g/mol
LogP4.51
Rot. Bonds4

About 8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one

8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one (PubChem CID 176964526) has the molecular formula C25H27F2N3O and a molecular weight of 423.51 g/mol. Its IUPAC name is 8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one
PubChem CID176964526
Molecular FormulaC25H27F2N3O
Molecular Weight423.51 g/mol
Exact Mass423.21
IUPAC Name8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c([C@@H]2CC[C@@H](CN3CCN(c4ccc(F)cc4)CC3)C2)cc2cccc(F)c12
InChIInChI=1S/C25H27F2N3O/c26-20-6-8-21(9-7-20)30-12-10-29(11-13-30)16-17-4-5-18(14-17)23-15-19-2-1-3-22(27)24(19)25(31)28-23/h1-3,6-9,15,17-18H,4-5,10-14,16H2,(H,28,31)/t17-,18-/m1/s1
InChIKeyAHPDDDPQJQTZAE-QZTJIDSGSA-N
XLogP4.51
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one with MolForge

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Related Compounds

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
8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one
CID 176964616
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
6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 176964503
6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide
CID 176964568
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)
CID 154924391
6-[(1R)-3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]cyclopentyl]-3-ethyl-1H-pyridin-2-one
CID 176560387
3-cyclopropyl-7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
CID 167179036
1-(cyclopropylmethyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 61046329
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol
CID 62610058
5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 170706047

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one?
The IUPAC name of 8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one (CID 176964526) is 8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one?
The canonical SMILES for 8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one is O=c1[nH]c([C@@H]2CC[C@@H](CN3CCN(c4ccc(F)cc4)CC3)C2)cc2cccc(F)c12.
What is the InChIKey of 8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one?
The InChIKey is AHPDDDPQJQTZAE-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H27F2N3O/c26-20-6-8-21(9-7-20)30-12-10-29(11-13-30)16-17-4-5-18(14-17)23-15-19-2-1-3-22(27)24(19)25(31)28-23/h1-3,6-9,15,17-18H,4-5,10-14,16H2,(H,28,31)/t17-,18-/m1/s1.
What are the key properties of 8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one?
8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one has a molecular weight of 423.51 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 176964526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).