1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid

C17H24FNO5 — CID 2944017

IUPAC1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
SMILESFc1ccc(OCCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H22FNO.C2H2O4/c16-14-6-8-15(9-7-14)18-13-5-12-17-10-3-1-2-4-11-17;3-1(4)2(5)6/h6-9H,1-5,10-13H2;(H,3,4)(H,5,6)
InChIKeyYONYMMPHGQRPDY-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.63
Rot. Bonds5

About 1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid

1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid (PubChem CID 2944017) has the molecular formula C17H24FNO5 and a molecular weight of 341.38 g/mol. Its IUPAC name is 1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid.

Molecular Properties

Compound Name1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
PubChem CID2944017
Molecular FormulaC17H24FNO5
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Name1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
SMILESFc1ccc(OCCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H22FNO.C2H2O4/c16-14-6-8-15(9-7-14)18-13-5-12-17-10-3-1-2-4-11-17;3-1(4)2(5)6/h6-9H,1-5,10-13H2;(H,3,4)(H,5,6)
InChIKeyYONYMMPHGQRPDY-UHFFFAOYSA-N
XLogP2.63
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[6-(4-bromophenoxy)hexyl]piperidine;oxalic acid
CID 146051025
1-[7-[4-[(4-fluorophenyl)methoxy]phenoxy]heptyl]piperidine
CID 54061741
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone
CID 2950389
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid
CID 2943940
1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
CID 159007183
1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid
CID 2922263
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
oxalic acid;6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2,3,4,5-tetrahydropyridine
CID 23150757
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid?
The IUPAC name of 1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid (CID 2944017) is 1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid.
What is the SMILES notation for 1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid?
The canonical SMILES for 1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid is Fc1ccc(OCCCN2CCCCCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid?
The InChIKey is YONYMMPHGQRPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO.C2H2O4/c16-14-6-8-15(9-7-14)18-13-5-12-17-10-3-1-2-4-11-17;3-1(4)2(5)6/h6-9H,1-5,10-13H2;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid?
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid has a molecular weight of 341.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid is sourced from PubChem (CID 2944017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).