[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride

C12H16Cl3NO2 — CID 77244075

IUPAC[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
SMILESCl.OCC1CNCCOC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO2.ClH/c13-10-2-1-8(5-11(10)14)12-9(7-16)6-15-3-4-17-12;/h1-2,5,9,12,15-16H,3-4,6-7H2;1H
InChIKeyWDNXRQXGZIPADY-UHFFFAOYSA-N
MW312.62 g/mol
LogP2.68
Rot. Bonds2

About [7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride

[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride (PubChem CID 77244075) has the molecular formula C12H16Cl3NO2 and a molecular weight of 312.62 g/mol. Its IUPAC name is [7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
PubChem CID77244075
Molecular FormulaC12H16Cl3NO2
Molecular Weight312.62 g/mol
Exact Mass311.02
IUPAC Name[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
SMILESCl.OCC1CNCCOC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO2.ClH/c13-10-2-1-8(5-11(10)14)12-9(7-16)6-15-3-4-17-12;/h1-2,5,9,12,15-16H,3-4,6-7H2;1H
InChIKeyWDNXRQXGZIPADY-UHFFFAOYSA-N
XLogP2.68
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.62
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 66976642
(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane
CID 67123276
7-(3,4-dichlorophenyl)-6-(phenoxymethyl)-1,4-oxazepane
CID 67123313
[(6S,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol;hydrochloride
CID 66976364
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
CID 66976464
(6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane
CID 67123388
[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol
CID 66976384
[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol
CID 66976754
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
CID 66975489
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride
CID 66975581
[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid
CID 66974987

Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride?
The IUPAC name of [7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride (CID 77244075) is [7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride.
What is the SMILES notation for [7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride?
The canonical SMILES for [7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride is Cl.OCC1CNCCOC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride?
The InChIKey is WDNXRQXGZIPADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2.ClH/c13-10-2-1-8(5-11(10)14)12-9(7-16)6-15-3-4-17-12;/h1-2,5,9,12,15-16H,3-4,6-7H2;1H.
What are the key properties of [7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride?
[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride has a molecular weight of 312.62 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride is sourced from PubChem (CID 77244075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).