2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride

C17H17Cl2FN2O4 — CID 66976449

IUPAC2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cccnc1OC1CNCCOC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H16ClFN2O4.ClH/c18-12-4-3-10(8-13(12)19)15-14(9-20-6-7-24-15)25-16-11(17(22)23)2-1-5-21-16;/h1-5,8,14-15,20H,6-7,9H2,(H,22,23);1H
InChIKeyBUPOWNSFHJHBHE-UHFFFAOYSA-N
MW403.24 g/mol
LogP3.10
Rot. Bonds4

About 2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride

2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride (PubChem CID 66976449) has the molecular formula C17H17Cl2FN2O4 and a molecular weight of 403.24 g/mol. Its IUPAC name is 2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride
PubChem CID66976449
Molecular FormulaC17H17Cl2FN2O4
Molecular Weight403.24 g/mol
Exact Mass402.05
IUPAC Name2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cccnc1OC1CNCCOC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H16ClFN2O4.ClH/c18-12-4-3-10(8-13(12)19)15-14(9-20-6-7-24-15)25-16-11(17(22)23)2-1-5-21-16;/h1-5,8,14-15,20H,6-7,9H2,(H,22,23);1H
InChIKeyBUPOWNSFHJHBHE-UHFFFAOYSA-N
XLogP3.10
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride (CID 66976449) is 2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride is Cl.O=C(O)c1cccnc1OC1CNCCOC1c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride?
The InChIKey is BUPOWNSFHJHBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O4.ClH/c18-12-4-3-10(8-13(12)19)15-14(9-20-6-7-24-15)25-16-11(17(22)23)2-1-5-21-16;/h1-5,8,14-15,20H,6-7,9H2,(H,22,23);1H.
What are the key properties of 2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride?
2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 403.24 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 66976449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).