2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride

C17H21ClFN3O3 — CID 120953609

IUPAC2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1CCCN(Cc2nc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C17H20FN3O3.ClH/c18-14-5-3-13(4-6-14)17-19-15(24-20-17)11-21-8-1-2-12(7-9-21)10-16(22)23;/h3-6,12H,1-2,7-11H2,(H,22,23);1H
InChIKeyOSJYIIWDQGQTFM-UHFFFAOYSA-N
MW369.82 g/mol
LogP3.37
Rot. Bonds5

About 2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride

2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride (PubChem CID 120953609) has the molecular formula C17H21ClFN3O3 and a molecular weight of 369.82 g/mol. Its IUPAC name is 2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride
PubChem CID120953609
Molecular FormulaC17H21ClFN3O3
Molecular Weight369.82 g/mol
Exact Mass369.13
IUPAC Name2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1CCCN(Cc2nc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C17H20FN3O3.ClH/c18-14-5-3-13(4-6-14)17-19-15(24-20-17)11-21-8-1-2-12(7-9-21)10-16(22)23;/h3-6,12H,1-2,7-11H2,(H,22,23);1H
InChIKeyOSJYIIWDQGQTFM-UHFFFAOYSA-N
XLogP3.37
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.82
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride with MolForge

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Related Compounds

1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine;hydrochloride
CID 119908266
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 43442013
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 38151397
5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 42557787
(4-benzylpiperidin-1-yl)-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38151794
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-pentan-2-ylpiperidine-4-carboxamide
CID 43927808
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-phenylethyl)piperidine-3-carboxamide
CID 43931523
N,N-diethyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38151428
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-methylphenyl)-phenylmethyl]piperidine-3-carboxamide
CID 43931829
(4-benzylpiperazin-1-yl)-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38151790
2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]acetic acid
CID 64618321
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(2-methylphenyl)-phenylmethyl]piperidine-3-carboxamide
CID 43931828

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride (CID 120953609) is 2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride is Cl.O=C(O)CC1CCCN(Cc2nc(-c3ccc(F)cc3)no2)CC1.
What is the InChIKey of 2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride?
The InChIKey is OSJYIIWDQGQTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3.ClH/c18-14-5-3-13(4-6-14)17-19-15(24-20-17)11-21-8-1-2-12(7-9-21)10-16(22)23;/h3-6,12H,1-2,7-11H2,(H,22,23);1H.
What are the key properties of 2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride?
2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride has a molecular weight of 369.82 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-yl]acetic acid;hydrochloride is sourced from PubChem (CID 120953609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).