4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol

C24H31FN2O4 — CID 132772335

IUPAC4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
SMILESOC1(CN2CCOCC(O)(COc3ccccc3)C2)CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C24H31FN2O4/c25-20-5-4-6-21(15-20)27-11-9-23(28,10-12-27)16-26-13-14-30-18-24(29,17-26)19-31-22-7-2-1-3-8-22/h1-8,15,28-29H,9-14,16-19H2
InChIKeyKWULLHISOFUOMA-UHFFFAOYSA-N
MW430.52 g/mol
LogP2.30
Rot. Bonds6

About 4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol

4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol (PubChem CID 132772335) has the molecular formula C24H31FN2O4 and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
PubChem CID132772335
Molecular FormulaC24H31FN2O4
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC Name4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
SMILESOC1(CN2CCOCC(O)(COc3ccccc3)C2)CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C24H31FN2O4/c25-20-5-4-6-21(15-20)27-11-9-23(28,10-12-27)16-26-13-14-30-18-24(29,17-26)19-31-22-7-2-1-3-8-22/h1-8,15,28-29H,9-14,16-19H2
InChIKeyKWULLHISOFUOMA-UHFFFAOYSA-N
XLogP2.30
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol?
The IUPAC name of 4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol (CID 132772335) is 4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol is OC1(CN2CCOCC(O)(COc3ccccc3)C2)CCN(c2cccc(F)c2)CC1.
What is the InChIKey of 4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol?
The InChIKey is KWULLHISOFUOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O4/c25-20-5-4-6-21(15-20)27-11-9-23(28,10-12-27)16-26-13-14-30-18-24(29,17-26)19-31-22-7-2-1-3-8-22/h1-8,15,28-29H,9-14,16-19H2.
What are the key properties of 4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol?
4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol has a molecular weight of 430.52 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol is sourced from PubChem (CID 132772335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).