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

C26H31FN2O2 — CID 90824076

IUPAC2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-7-methylisoindol-1-ol
SMILESCc1cc(OCC2CCN(Cc3cccc(F)c3)CC2)cc2cn(CC3CC3)c(O)c12
InChIInChI=1S/C26H31FN2O2/c1-18-11-24(13-22-16-29(15-19-5-6-19)26(30)25(18)22)31-17-20-7-9-28(10-8-20)14-21-3-2-4-23(27)12-21/h2-4,11-13,16,19-20,30H,5-10,14-15,17H2,1H3
InChIKeyBOOQNZWTFGLPIR-UHFFFAOYSA-N
MW422.54 g/mol
LogP5.50
Rot. Bonds7

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

2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-7-methylisoindol-1-ol (PubChem CID 90824076) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-7-methylisoindol-1-ol.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-7-methylisoindol-1-ol
PubChem CID90824076
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Name2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-7-methylisoindol-1-ol
SMILESCc1cc(OCC2CCN(Cc3cccc(F)c3)CC2)cc2cn(CC3CC3)c(O)c12
InChIInChI=1S/C26H31FN2O2/c1-18-11-24(13-22-16-29(15-19-5-6-19)26(30)25(18)22)31-17-20-7-9-28(10-8-20)14-21-3-2-4-23(27)12-21/h2-4,11-13,16,19-20,30H,5-10,14-15,17H2,1H3
InChIKeyBOOQNZWTFGLPIR-UHFFFAOYSA-N
XLogP5.50
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-7-methylisoindol-1-ol?
The IUPAC name of 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-7-methylisoindol-1-ol (CID 90824076) is 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-7-methylisoindol-1-ol.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-7-methylisoindol-1-ol?
The canonical SMILES for 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-7-methylisoindol-1-ol is Cc1cc(OCC2CCN(Cc3cccc(F)c3)CC2)cc2cn(CC3CC3)c(O)c12.
What is the InChIKey of 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-7-methylisoindol-1-ol?
The InChIKey is BOOQNZWTFGLPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2/c1-18-11-24(13-22-16-29(15-19-5-6-19)26(30)25(18)22)31-17-20-7-9-28(10-8-20)14-21-3-2-4-23(27)12-21/h2-4,11-13,16,19-20,30H,5-10,14-15,17H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-7-methylisoindol-1-ol?
2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-7-methylisoindol-1-ol has a molecular weight of 422.54 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-7-methylisoindol-1-ol is sourced from PubChem (CID 90824076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).