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

C24H33FN2O2 — CID 54291137

IUPAC2-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCCN1CCC(Cc3ccc(F)cc3)CC1)CCCC2
InChIInChI=1S/C24H33FN2O2/c25-20-9-7-18(8-10-20)17-19-11-15-26(16-12-19)13-3-4-14-27-23(28)21-5-1-2-6-22(21)24(27)29/h7-10,19,28-29H,1-6,11-17H2
InChIKeyRXOZRNBXVLZJLG-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.65
Rot. Bonds7

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

2-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 54291137) has the molecular formula C24H33FN2O2 and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID54291137
Molecular FormulaC24H33FN2O2
Molecular Weight400.54 g/mol
Exact Mass400.25
IUPAC Name2-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCCN1CCC(Cc3ccc(F)cc3)CC1)CCCC2
InChIInChI=1S/C24H33FN2O2/c25-20-9-7-18(8-10-20)17-19-11-15-26(16-12-19)13-3-4-14-27-23(28)21-5-1-2-6-22(21)24(27)29/h7-10,19,28-29H,1-6,11-17H2
InChIKeyRXOZRNBXVLZJLG-UHFFFAOYSA-N
XLogP4.65
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 54291137) is 2-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCCCN1CCC(Cc3ccc(F)cc3)CC1)CCCC2.
What is the InChIKey of 2-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is RXOZRNBXVLZJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O2/c25-20-9-7-18(8-10-20)17-19-11-15-26(16-12-19)13-3-4-14-27-23(28)21-5-1-2-6-22(21)24(27)29/h7-10,19,28-29H,1-6,11-17H2.
What are the key properties of 2-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 400.54 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 54291137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).