2-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C27H37FN2O3 — CID 123827329

IUPAC2-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CC1CCCCC1CN1CCC(Oc3ccc(F)cc3)CC1)CCCC2
InChIInChI=1S/C27H37FN2O3/c28-21-9-11-22(12-10-21)33-23-13-15-29(16-14-23)17-19-5-1-2-6-20(19)18-30-26(31)24-7-3-4-8-25(24)27(30)32/h9-12,19-20,23,31-32H,1-8,13-18H2
InChIKeyVSTJOGSCYWSSRL-UHFFFAOYSA-N
MW456.60 g/mol
LogP5.27
Rot. Bonds6

About 2-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 123827329) has the molecular formula C27H37FN2O3 and a molecular weight of 456.60 g/mol. Its IUPAC name is 2-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID123827329
Molecular FormulaC27H37FN2O3
Molecular Weight456.60 g/mol
Exact Mass456.28
IUPAC Name2-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CC1CCCCC1CN1CCC(Oc3ccc(F)cc3)CC1)CCCC2
InChIInChI=1S/C27H37FN2O3/c28-21-9-11-22(12-10-21)33-23-13-15-29(16-14-23)17-19-5-1-2-6-20(19)18-30-26(31)24-7-3-4-8-25(24)27(30)32/h9-12,19-20,23,31-32H,1-8,13-18H2
InChIKeyVSTJOGSCYWSSRL-UHFFFAOYSA-N
XLogP5.27
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.60
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 123827329) is 2-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1CC1CCCCC1CN1CCC(Oc3ccc(F)cc3)CC1)CCCC2.
What is the InChIKey of 2-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is VSTJOGSCYWSSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O3/c28-21-9-11-22(12-10-21)33-23-13-15-29(16-14-23)17-19-5-1-2-6-20(19)18-30-26(31)24-7-3-4-8-25(24)27(30)32/h9-12,19-20,23,31-32H,1-8,13-18H2.
What are the key properties of 2-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 456.60 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 123827329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).