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

C25H32F2N2O4 — CID 132767605

IUPAC6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol
SMILESCc1cc(OCC2(O)COCCN(CC3(O)CCN(c4ccc(F)cc4)CC3)C2)ccc1F
InChIInChI=1S/C25H32F2N2O4/c1-19-14-22(6-7-23(19)27)33-18-25(31)16-28(12-13-32-17-25)15-24(30)8-10-29(11-9-24)21-4-2-20(26)3-5-21/h2-7,14,30-31H,8-13,15-18H2,1H3
InChIKeySCAOQPPZCFNZLC-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.75
Rot. Bonds6

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

6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol (PubChem CID 132767605) has the molecular formula C25H32F2N2O4 and a molecular weight of 462.54 g/mol. Its IUPAC name is 6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol
PubChem CID132767605
Molecular FormulaC25H32F2N2O4
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Name6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol
SMILESCc1cc(OCC2(O)COCCN(CC3(O)CCN(c4ccc(F)cc4)CC3)C2)ccc1F
InChIInChI=1S/C25H32F2N2O4/c1-19-14-22(6-7-23(19)27)33-18-25(31)16-28(12-13-32-17-25)15-24(30)8-10-29(11-9-24)21-4-2-20(26)3-5-21/h2-7,14,30-31H,8-13,15-18H2,1H3
InChIKeySCAOQPPZCFNZLC-UHFFFAOYSA-N
XLogP2.75
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol with MolForge

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Related Compounds

4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
CID 132772335
4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132767145
1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone
CID 132767337
4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132767922
6-[(4-fluorophenoxy)methyl]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773107
4-(2-hydroxyethyl)-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132775657
4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol
CID 132777419
4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol
CID 132771602
3-[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]propanamide
CID 132948175
4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
CID 132764150
6-[(4-fluorophenoxy)methyl]-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768580
6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol
CID 132780351

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol (CID 132767605) is 6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol is Cc1cc(OCC2(O)COCCN(CC3(O)CCN(c4ccc(F)cc4)CC3)C2)ccc1F.
What is the InChIKey of 6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol?
The InChIKey is SCAOQPPZCFNZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O4/c1-19-14-22(6-7-23(19)27)33-18-25(31)16-28(12-13-32-17-25)15-24(30)8-10-29(11-9-24)21-4-2-20(26)3-5-21/h2-7,14,30-31H,8-13,15-18H2,1H3.
What are the key properties of 6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol?
6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol has a molecular weight of 462.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 132767605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).