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

C12H16Cl3NO2 — CID 66976612

IUPAC[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
SMILESCl.OC[C@@H]1CNCCO[C@H]1c1ccc(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/t9-,12-;/m0./s1
InChIKeyWDNXRQXGZIPADY-CSDGMEMJSA-N
MW312.62 g/mol
LogP2.68
Rot. Bonds2

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

[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride (PubChem CID 66976612) has the molecular formula C12H16Cl3NO2 and a molecular weight of 312.62 g/mol. Its IUPAC name is [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
PubChem CID66976612
Molecular FormulaC12H16Cl3NO2
Molecular Weight312.62 g/mol
Exact Mass311.02
IUPAC Name[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
SMILESCl.OC[C@@H]1CNCCO[C@H]1c1ccc(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/t9-,12-;/m0./s1
InChIKeyWDNXRQXGZIPADY-CSDGMEMJSA-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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Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride?
The IUPAC name of [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride (CID 66976612) is [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride.
What is the SMILES notation for [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride?
The canonical SMILES for [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride is Cl.OC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride?
The InChIKey is WDNXRQXGZIPADY-CSDGMEMJSA-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/t9-,12-;/m0./s1.
What are the key properties of [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride?
[(6S,7R)-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 [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride is sourced from PubChem (CID 66976612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).