6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-2-carbonitrile;hydrochloride

C17H16Cl3N3O2 — CID 66976102

IUPAC6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-2-carbonitrile;hydrochloride
SMILESCl.N#Cc1cccc(OC2CNCCOC2c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H15Cl2N3O2.ClH/c18-13-5-4-11(8-14(13)19)17-15(10-21-6-7-23-17)24-16-3-1-2-12(9-20)22-16;/h1-5,8,15,17,21H,6-7,10H2;1H
InChIKeyYSFWQDULVAKJIC-UHFFFAOYSA-N
MW400.69 g/mol
LogP3.79
Rot. Bonds3

About 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-2-carbonitrile;hydrochloride

6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-2-carbonitrile;hydrochloride (PubChem CID 66976102) has the molecular formula C17H16Cl3N3O2 and a molecular weight of 400.69 g/mol. Its IUPAC name is 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-2-carbonitrile;hydrochloride
PubChem CID66976102
Molecular FormulaC17H16Cl3N3O2
Molecular Weight400.69 g/mol
Exact Mass399.03
IUPAC Name6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-2-carbonitrile;hydrochloride
SMILESCl.N#Cc1cccc(OC2CNCCOC2c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H15Cl2N3O2.ClH/c18-13-5-4-11(8-14(13)19)17-15(10-21-6-7-23-17)24-16-3-1-2-12(9-20)22-16;/h1-5,8,15,17,21H,6-7,10H2;1H
InChIKeyYSFWQDULVAKJIC-UHFFFAOYSA-N
XLogP3.79
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.69
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-2-carbonitrile;hydrochloride?
The IUPAC name of 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-2-carbonitrile;hydrochloride (CID 66976102) is 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-2-carbonitrile;hydrochloride.
What is the SMILES notation for 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-2-carbonitrile;hydrochloride?
The canonical SMILES for 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-2-carbonitrile;hydrochloride is Cl.N#Cc1cccc(OC2CNCCOC2c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-2-carbonitrile;hydrochloride?
The InChIKey is YSFWQDULVAKJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2.ClH/c18-13-5-4-11(8-14(13)19)17-15(10-21-6-7-23-17)24-16-3-1-2-12(9-20)22-16;/h1-5,8,15,17,21H,6-7,10H2;1H.
What are the key properties of 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-2-carbonitrile;hydrochloride?
6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-2-carbonitrile;hydrochloride has a molecular weight of 400.69 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 66976102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).