2-[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone

C22H27FN2O3 — CID 91154426

IUPAC2-[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CN1CCC(Cn2c(O)c3c(c2O)CCCC3)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O3/c23-17-7-5-16(6-8-17)20(26)14-24-11-9-15(10-12-24)13-25-21(27)18-3-1-2-4-19(18)22(25)28/h5-8,15,27-28H,1-4,9-14H2
InChIKeyAFUKRRNAECOSHZ-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.51
Rot. Bonds5

About 2-[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone

2-[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 91154426) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
PubChem CID91154426
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name2-[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CN1CCC(Cn2c(O)c3c(c2O)CCCC3)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O3/c23-17-7-5-16(6-8-17)20(26)14-24-11-9-15(10-12-24)13-25-21(27)18-3-1-2-4-19(18)22(25)28/h5-8,15,27-28H,1-4,9-14H2
InChIKeyAFUKRRNAECOSHZ-UHFFFAOYSA-N
XLogP3.51
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Fluorophenyl)methyl]-4,9-dihydroxy-benzo[f]isoindole-1,3-dione
CID 135405807
[1-[4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53755790
[1-[4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-hydroxybutyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53780902
[1-[4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybutyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53872477
[1-[4-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53940225
2-[4-[(2,5-Dihydroxypyrrol-1-yl)-(4-fluorophenyl)methyl]piperidin-1-yl]-1-naphthalen-2-ylethanone
CID 53950465
[1-[4-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54074242
[1-[2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54155126
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
[1-[3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54510248
[1-[5-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54569452
2-[4-[(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
CID 90999987

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone (CID 91154426) is 2-[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone is O=C(CN1CCC(Cn2c(O)c3c(c2O)CCCC3)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is AFUKRRNAECOSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3/c23-17-7-5-16(6-8-17)20(26)14-24-11-9-15(10-12-24)13-25-21(27)18-3-1-2-4-19(18)22(25)28/h5-8,15,27-28H,1-4,9-14H2.
What are the key properties of 2-[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
2-[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 386.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 91154426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).