1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol

C23H29NO4 — CID 13476090

IUPAC1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol
SMILESCC1Oc2ccccc2COC12CCN(CC(O)COc1ccccc1)CC2
InChIInChI=1S/C23H29NO4/c1-18-23(27-16-19-7-5-6-10-22(19)28-18)11-13-24(14-12-23)15-20(25)17-26-21-8-3-2-4-9-21/h2-10,18,20,25H,11-17H2,1H3
InChIKeyATCFMWBGJILICG-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.26
Rot. Bonds5

About 1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol

1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol (PubChem CID 13476090) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol
PubChem CID13476090
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol
SMILESCC1Oc2ccccc2COC12CCN(CC(O)COc1ccccc1)CC2
InChIInChI=1S/C23H29NO4/c1-18-23(27-16-19-7-5-6-10-22(19)28-18)11-13-24(14-12-23)15-20(25)17-26-21-8-3-2-4-9-21/h2-10,18,20,25H,11-17H2,1H3
InChIKeyATCFMWBGJILICG-UHFFFAOYSA-N
XLogP3.26
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol with MolForge

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Related Compounds

1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride
CID 13476095
1-[(2R)-2-hydroxy-3-phenoxypropyl]-4-methylpiperidin-4-ol
CID 59079798
(2S)-1-phenoxy-3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-ol
CID 141082836
(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 7447463
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 111113995
1-(4-methylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 2939361
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-phenoxypropan-2-ol
CID 71879588
(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 51422999
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetic acid
CID 119135376

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol?
The IUPAC name of 1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol (CID 13476090) is 1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for 1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol is CC1Oc2ccccc2COC12CCN(CC(O)COc1ccccc1)CC2.
What is the InChIKey of 1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol?
The InChIKey is ATCFMWBGJILICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-18-23(27-16-19-7-5-6-10-22(19)28-18)11-13-24(14-12-23)15-20(25)17-26-21-8-3-2-4-9-21/h2-10,18,20,25H,11-17H2,1H3.
What are the key properties of 1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol?
1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol has a molecular weight of 383.49 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 13476090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).