4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol

C27H37FN2O4 — CID 132767922

IUPAC4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCc1cc(C)c(C)c(OCC2(O)COCCN(CC3(O)CCN(c4ccccc4F)CC3)C2)c1
InChIInChI=1S/C27H37FN2O4/c1-20-14-21(2)22(3)25(15-20)34-19-27(32)17-29(12-13-33-18-27)16-26(31)8-10-30(11-9-26)24-7-5-4-6-23(24)28/h4-7,14-15,31-32H,8-13,16-19H2,1-3H3
InChIKeyKBEVNOZEEAANHL-UHFFFAOYSA-N
MW472.60 g/mol
LogP3.22
Rot. Bonds6

About 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol

4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol (PubChem CID 132767922) has the molecular formula C27H37FN2O4 and a molecular weight of 472.60 g/mol. Its IUPAC name is 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
PubChem CID132767922
Molecular FormulaC27H37FN2O4
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCc1cc(C)c(C)c(OCC2(O)COCCN(CC3(O)CCN(c4ccccc4F)CC3)C2)c1
InChIInChI=1S/C27H37FN2O4/c1-20-14-21(2)22(3)25(15-20)34-19-27(32)17-29(12-13-33-18-27)16-26(31)8-10-30(11-9-26)24-7-5-4-6-23(24)28/h4-7,14-15,31-32H,8-13,16-19H2,1-3H3
InChIKeyKBEVNOZEEAANHL-UHFFFAOYSA-N
XLogP3.22
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol (CID 132767922) is 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol is Cc1cc(C)c(C)c(OCC2(O)COCCN(CC3(O)CCN(c4ccccc4F)CC3)C2)c1.
What is the InChIKey of 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol?
The InChIKey is KBEVNOZEEAANHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O4/c1-20-14-21(2)22(3)25(15-20)34-19-27(32)17-29(12-13-33-18-27)16-26(31)8-10-30(11-9-26)24-7-5-4-6-23(24)28/h4-7,14-15,31-32H,8-13,16-19H2,1-3H3.
What are the key properties of 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol?
4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol has a molecular weight of 472.60 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 132767922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).