1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride

C23H29ClFNO4 — CID 13476095

IUPAC1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride
SMILESCC1Oc2ccccc2COC12CCN(CC(O)COc1ccc(F)cc1)CC2.Cl
InChIInChI=1S/C23H28FNO4.ClH/c1-17-23(28-15-18-4-2-3-5-22(18)29-17)10-12-25(13-11-23)14-20(26)16-27-21-8-6-19(24)7-9-21;/h2-9,17,20,26H,10-16H2,1H3;1H
InChIKeyCWLYAQUJTLLGCX-UHFFFAOYSA-N
MW437.94 g/mol
LogP3.82
Rot. Bonds5

About 1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride

1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride (PubChem CID 13476095) has the molecular formula C23H29ClFNO4 and a molecular weight of 437.94 g/mol. Its IUPAC name is 1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride
PubChem CID13476095
Molecular FormulaC23H29ClFNO4
Molecular Weight437.94 g/mol
Exact Mass437.18
IUPAC Name1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride
SMILESCC1Oc2ccccc2COC12CCN(CC(O)COc1ccc(F)cc1)CC2.Cl
InChIInChI=1S/C23H28FNO4.ClH/c1-17-23(28-15-18-4-2-3-5-22(18)29-17)10-12-25(13-11-23)14-20(26)16-27-21-8-6-19(24)7-9-21;/h2-9,17,20,26H,10-16H2,1H3;1H
InChIKeyCWLYAQUJTLLGCX-UHFFFAOYSA-N
XLogP3.82
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol
CID 13476090
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 141041914
1-[(2R)-2-hydroxy-3-phenoxypropyl]-4-methylpiperidin-4-ol
CID 59079798
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
[4-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 31591068
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-phenoxypropan-2-ol
CID 138959633
4-fluoro-2-[(2S)-3-[(3S)-3-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]benzoic acid
CID 91298728
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138959584
1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 19005868
(2S)-1-phenoxy-3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-ol
CID 141082836
1-(2-ethyl-6-methylmorpholin-4-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 111113659
[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 2147530

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride (CID 13476095) is 1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride is CC1Oc2ccccc2COC12CCN(CC(O)COc1ccc(F)cc1)CC2.Cl.
What is the InChIKey of 1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride?
The InChIKey is CWLYAQUJTLLGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO4.ClH/c1-17-23(28-15-18-4-2-3-5-22(18)29-17)10-12-25(13-11-23)14-20(26)16-27-21-8-6-19(24)7-9-21;/h2-9,17,20,26H,10-16H2,1H3;1H.
What are the key properties of 1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride?
1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride has a molecular weight of 437.94 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 13476095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).