[1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl]-phenylmethanone;dihydrochloride

C18H28Cl2N2O3 — CID 154895081

IUPAC[1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl]-phenylmethanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccccc1)C1CCN(CC2(O)CNCCOC2)CC1
InChIInChI=1S/C18H26N2O3.2ClH/c21-17(15-4-2-1-3-5-15)16-6-9-20(10-7-16)13-18(22)12-19-8-11-23-14-18;;/h1-5,16,19,22H,6-14H2;2*1H
InChIKeyXWJQILPZLWIJBL-UHFFFAOYSA-N
MW391.34 g/mol
LogP1.78
Rot. Bonds4

About [1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl]-phenylmethanone;dihydrochloride

[1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl]-phenylmethanone;dihydrochloride (PubChem CID 154895081) has the molecular formula C18H28Cl2N2O3 and a molecular weight of 391.34 g/mol. Its IUPAC name is [1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl]-phenylmethanone;dihydrochloride.

Molecular Properties

Compound Name[1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl]-phenylmethanone;dihydrochloride
PubChem CID154895081
Molecular FormulaC18H28Cl2N2O3
Molecular Weight391.34 g/mol
Exact Mass390.15
IUPAC Name[1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl]-phenylmethanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccccc1)C1CCN(CC2(O)CNCCOC2)CC1
InChIInChI=1S/C18H26N2O3.2ClH/c21-17(15-4-2-1-3-5-15)16-6-9-20(10-7-16)13-18(22)12-19-8-11-23-14-18;;/h1-5,16,19,22H,6-14H2;2*1H
InChIKeyXWJQILPZLWIJBL-UHFFFAOYSA-N
XLogP1.78
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl]-phenylmethanone;dihydrochloride?
The IUPAC name of [1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl]-phenylmethanone;dihydrochloride (CID 154895081) is [1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl]-phenylmethanone;dihydrochloride.
What is the SMILES notation for [1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl]-phenylmethanone;dihydrochloride?
The canonical SMILES for [1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl]-phenylmethanone;dihydrochloride is Cl.Cl.O=C(c1ccccc1)C1CCN(CC2(O)CNCCOC2)CC1.
What is the InChIKey of [1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl]-phenylmethanone;dihydrochloride?
The InChIKey is XWJQILPZLWIJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.2ClH/c21-17(15-4-2-1-3-5-15)16-6-9-20(10-7-16)13-18(22)12-19-8-11-23-14-18;;/h1-5,16,19,22H,6-14H2;2*1H.
What are the key properties of [1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl]-phenylmethanone;dihydrochloride?
[1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl]-phenylmethanone;dihydrochloride has a molecular weight of 391.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl]-phenylmethanone;dihydrochloride is sourced from PubChem (CID 154895081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).