1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride

C17H19Cl3N2O2 — CID 66976393

IUPAC1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1ccccn1C[C@@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O2.ClH/c18-14-5-4-12(9-15(14)19)13-10-20-6-8-23-16(13)11-21-7-2-1-3-17(21)22;/h1-5,7,9,13,16,20H,6,8,10-11H2;1H/t13-,16-;/m0./s1
InChIKeyFZDSQFYCGKCPEF-LINSIKMZSA-N
MW389.71 g/mol
LogP3.35
Rot. Bonds3

About 1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride

1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride (PubChem CID 66976393) has the molecular formula C17H19Cl3N2O2 and a molecular weight of 389.71 g/mol. Its IUPAC name is 1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride
PubChem CID66976393
Molecular FormulaC17H19Cl3N2O2
Molecular Weight389.71 g/mol
Exact Mass388.05
IUPAC Name1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1ccccn1C[C@@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O2.ClH/c18-14-5-4-12(9-15(14)19)13-10-20-6-8-23-16(13)11-21-7-2-1-3-17(21)22;/h1-5,7,9,13,16,20H,6,8,10-11H2;1H/t13-,16-;/m0./s1
InChIKeyFZDSQFYCGKCPEF-LINSIKMZSA-N
XLogP3.35
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.71
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride?
The IUPAC name of 1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride (CID 66976393) is 1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride?
The canonical SMILES for 1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride is Cl.O=c1ccccn1C[C@@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride?
The InChIKey is FZDSQFYCGKCPEF-LINSIKMZSA-N. The full InChI is InChI=1S/C17H18Cl2N2O2.ClH/c18-14-5-4-12(9-15(14)19)13-10-20-6-8-23-16(13)11-21-7-2-1-3-17(21)22;/h1-5,7,9,13,16,20H,6,8,10-11H2;1H/t13-,16-;/m0./s1.
What are the key properties of 1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride?
1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride has a molecular weight of 389.71 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 66976393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).