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

C25H33FN2O4 — CID 132767145

IUPAC4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCc1ccc(OCC2(O)COCCN(CC3(O)CCN(c4ccccc4F)CC3)C2)cc1
InChIInChI=1S/C25H33FN2O4/c1-20-6-8-21(9-7-20)32-19-25(30)17-27(14-15-31-18-25)16-24(29)10-12-28(13-11-24)23-5-3-2-4-22(23)26/h2-9,29-30H,10-19H2,1H3
InChIKeyDTBMGNPCTUBIKV-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.61
Rot. Bonds6

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

4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol (PubChem CID 132767145) has the molecular formula C25H33FN2O4 and a molecular weight of 444.55 g/mol. Its IUPAC name is 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
PubChem CID132767145
Molecular FormulaC25H33FN2O4
Molecular Weight444.55 g/mol
Exact Mass444.24
IUPAC Name4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCc1ccc(OCC2(O)COCCN(CC3(O)CCN(c4ccccc4F)CC3)C2)cc1
InChIInChI=1S/C25H33FN2O4/c1-20-6-8-21(9-7-20)32-19-25(30)17-27(14-15-31-18-25)16-24(29)10-12-28(13-11-24)23-5-3-2-4-22(23)26/h2-9,29-30H,10-19H2,1H3
InChIKeyDTBMGNPCTUBIKV-UHFFFAOYSA-N
XLogP2.61
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol with MolForge

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Related Compounds

4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132767922
4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
CID 132772335
4-(2-hydroxyethyl)-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132775657
6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol
CID 132767605
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
1-methyl-3-[(4-methylphenoxy)methyl]pyrrolidin-3-ol
CID 171758962
(3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol
CID 155993826
2-[3-hydroxy-3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 132764303
(2-fluorophenyl)-[6-hydroxy-6-(phenoxymethyl)-1,4-oxazepan-4-yl]methanone
CID 132770536
4-[(2-methoxypyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
CID 132777297
6-[(4-fluorophenoxy)methyl]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773107

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol (CID 132767145) is 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol is Cc1ccc(OCC2(O)COCCN(CC3(O)CCN(c4ccccc4F)CC3)C2)cc1.
What is the InChIKey of 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol?
The InChIKey is DTBMGNPCTUBIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O4/c1-20-6-8-21(9-7-20)32-19-25(30)17-27(14-15-31-18-25)16-24(29)10-12-28(13-11-24)23-5-3-2-4-22(23)26/h2-9,29-30H,10-19H2,1H3.
What are the key properties of 4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol?
4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol has a molecular weight of 444.55 g/mol, XLogP of 2.61, 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-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 132767145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).