2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol

C17H26N2O3 — CID 155916018

IUPAC2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol
SMILESOCc1ccc2c(c1)CN(CC(O)C1CCNCC1)CCO2
InChIInChI=1S/C17H26N2O3/c20-12-13-1-2-17-15(9-13)10-19(7-8-22-17)11-16(21)14-3-5-18-6-4-14/h1-2,9,14,16,18,20-21H,3-8,10-12H2
InChIKeyWCJJMIGUAWLPHQ-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.73
Rot. Bonds4

About 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol

2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol (PubChem CID 155916018) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol.

Molecular Properties

Compound Name2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol
PubChem CID155916018
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol
SMILESOCc1ccc2c(c1)CN(CC(O)C1CCNCC1)CCO2
InChIInChI=1S/C17H26N2O3/c20-12-13-1-2-17-15(9-13)10-19(7-8-22-17)11-16(21)14-3-5-18-6-4-14/h1-2,9,14,16,18,20-21H,3-8,10-12H2
InChIKeyWCJJMIGUAWLPHQ-UHFFFAOYSA-N
XLogP0.73
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-piperidin-4-ylethanol;dihydrochloride
CID 154920822
[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 56902169
2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid
CID 77097937
[4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 99930138
2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 91830103
2,3-dihydro-1-benzofuran-5-yl(piperidin-4-yl)methanol
CID 43146493
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 124750964
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone
CID 90652881
[4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 91836749
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanol
CID 111113743
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 91837409
(2R)-1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-naphthalen-2-yloxypropan-1-one
CID 97154336

Frequently Asked Questions

What is the IUPAC name of 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol?
The IUPAC name of 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol (CID 155916018) is 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol.
What is the SMILES notation for 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol?
The canonical SMILES for 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol is OCc1ccc2c(c1)CN(CC(O)C1CCNCC1)CCO2.
What is the InChIKey of 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol?
The InChIKey is WCJJMIGUAWLPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c20-12-13-1-2-17-15(9-13)10-19(7-8-22-17)11-16(21)14-3-5-18-6-4-14/h1-2,9,14,16,18,20-21H,3-8,10-12H2.
What are the key properties of 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol?
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol has a molecular weight of 306.41 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol is sourced from PubChem (CID 155916018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).