2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol

C26H31FN2O — CID 90838048

IUPAC2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol
SMILESCc1cc(CC2CCN(Cc3cccc(F)c3)CC2)cc2cn(CC3CC3)c(O)c12
InChIInChI=1S/C26H31FN2O/c1-18-11-22(13-23-17-29(16-20-5-6-20)26(30)25(18)23)12-19-7-9-28(10-8-19)15-21-3-2-4-24(27)14-21/h2-4,11,13-14,17,19-20,30H,5-10,12,15-16H2,1H3
InChIKeyXPALFPLIGPFTLT-UHFFFAOYSA-N
MW406.55 g/mol
LogP5.66
Rot. Bonds6

About 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol

2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol (PubChem CID 90838048) has the molecular formula C26H31FN2O and a molecular weight of 406.55 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol
PubChem CID90838048
Molecular FormulaC26H31FN2O
Molecular Weight406.55 g/mol
Exact Mass406.24
IUPAC Name2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol
SMILESCc1cc(CC2CCN(Cc3cccc(F)c3)CC2)cc2cn(CC3CC3)c(O)c12
InChIInChI=1S/C26H31FN2O/c1-18-11-22(13-23-17-29(16-20-5-6-20)26(30)25(18)23)12-19-7-9-28(10-8-19)15-21-3-2-4-24(27)14-21/h2-4,11,13-14,17,19-20,30H,5-10,12,15-16H2,1H3
InChIKeyXPALFPLIGPFTLT-UHFFFAOYSA-N
XLogP5.66
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol with MolForge

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Related Compounds

2-Methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol
CID 54064308
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
5-[(1-Ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90686906
2-[(4-Chlorophenyl)methyl]-5-fluoro-7-methylisoindol-1-ol
CID 90687564
7-Chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol
CID 90700186
6-Fluoro-2-[(4-fluorophenyl)methyl]-7-methylisoindol-1-ol
CID 90705871
7-Methyl-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90714114
7-Chloro-2-[(4-fluorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]isoindol-1-ol
CID 90719863
7-Methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90724446
5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol
CID 90731778
2-[(4-Fluorophenyl)methyl]-7-iodoisoindol-1-ol
CID 90733817
5-(2-Fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90755250

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol?
The IUPAC name of 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol (CID 90838048) is 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol?
The canonical SMILES for 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol is Cc1cc(CC2CCN(Cc3cccc(F)c3)CC2)cc2cn(CC3CC3)c(O)c12.
What is the InChIKey of 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol?
The InChIKey is XPALFPLIGPFTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O/c1-18-11-22(13-23-17-29(16-20-5-6-20)26(30)25(18)23)12-19-7-9-28(10-8-19)15-21-3-2-4-24(27)14-21/h2-4,11,13-14,17,19-20,30H,5-10,12,15-16H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol?
2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol has a molecular weight of 406.55 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol is sourced from PubChem (CID 90838048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).