5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one

C24H29FN4O — CID 170706047

IUPAC5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(N3CCN(CC4CCN(c5cccc(F)c5)CC4)CC3)ccc21
InChIInChI=1S/C24H29FN4O/c25-20-2-1-3-21(15-20)28-8-6-18(7-9-28)17-27-10-12-29(13-11-27)22-4-5-23-19(14-22)16-26-24(23)30/h1-5,14-15,18H,6-13,16-17H2,(H,26,30)
InChIKeyGCWHDTTZVBDHKL-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.11
Rot. Bonds4

About 5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one

5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one (PubChem CID 170706047) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
PubChem CID170706047
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(N3CCN(CC4CCN(c5cccc(F)c5)CC4)CC3)ccc21
InChIInChI=1S/C24H29FN4O/c25-20-2-1-3-21(15-20)28-8-6-18(7-9-28)17-27-10-12-29(13-11-27)22-4-5-23-19(14-22)16-26-24(23)30/h1-5,14-15,18H,6-13,16-17H2,(H,26,30)
InChIKeyGCWHDTTZVBDHKL-UHFFFAOYSA-N
XLogP3.11
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

6-fluoro-5-[4-[(1-phenylpiperidin-4-yl)methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 156802463
5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 174264799
5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 166648764
butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 156802456
5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione
CID 178026535
5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 171443026
1-(3-methoxyphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 171069764
(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
CID 171539449
3-[4-(cyclopentylmethyl)piperazin-1-yl]aniline
CID 61344824
1-(3-fluorophenyl)-4-methylsulfonylpiperidine
CID 138533528
2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 171724536
5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one
CID 167300425

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one (CID 170706047) is 5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(N3CCN(CC4CCN(c5cccc(F)c5)CC4)CC3)ccc21.
What is the InChIKey of 5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is GCWHDTTZVBDHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O/c25-20-2-1-3-21(15-20)28-8-6-18(7-9-28)17-27-10-12-29(13-11-27)22-4-5-23-19(14-22)16-26-24(23)30/h1-5,14-15,18H,6-13,16-17H2,(H,26,30).
What are the key properties of 5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 408.52 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 170706047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).