[4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;oxalic acid

C20H27FN2O5 — CID 2912088

IUPAC[4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C18H25FN2O.C2H2O4/c19-16-7-5-6-15(14-16)18(22)21-12-8-17(9-13-21)20-10-3-1-2-4-11-20;3-1(4)2(5)6/h5-7,14,17H,1-4,8-13H2;(H,3,4)(H,5,6)
InChIKeyLLEGXCHZJBRYSC-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.46
Rot. Bonds2

About [4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;oxalic acid

[4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;oxalic acid (PubChem CID 2912088) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is [4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
PubChem CID2912088
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name[4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C18H25FN2O.C2H2O4/c19-16-7-5-6-15(14-16)18(22)21-12-8-17(9-13-21)20-10-3-1-2-4-11-20;3-1(4)2(5)6/h5-7,14,17H,1-4,8-13H2;(H,3,4)(H,5,6)
InChIKeyLLEGXCHZJBRYSC-UHFFFAOYSA-N
XLogP2.46
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;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

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;oxalic acid?
The IUPAC name of [4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;oxalic acid (CID 2912088) is [4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;oxalic acid.
What is the SMILES notation for [4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;oxalic acid?
The canonical SMILES for [4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCC(N2CCCCCC2)CC1.
What is the InChIKey of [4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;oxalic acid?
The InChIKey is LLEGXCHZJBRYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O.C2H2O4/c19-16-7-5-6-15(14-16)18(22)21-12-8-17(9-13-21)20-10-3-1-2-4-11-20;3-1(4)2(5)6/h5-7,14,17H,1-4,8-13H2;(H,3,4)(H,5,6).
What are the key properties of [4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;oxalic acid?
[4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;oxalic acid has a molecular weight of 394.44 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone;oxalic acid is sourced from PubChem (CID 2912088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).