[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid

C20H25FN2O5 — CID 651049

IUPAC[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc(F)cc1)N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C18H23FN2O.C2H2O4/c19-16-5-3-14(4-6-16)18(22)21-9-7-20(8-10-21)17-12-13-1-2-15(17)11-13;3-1(4)2(5)6/h3-6,13,15,17H,1-2,7-12H2;(H,3,4)(H,5,6)
InChIKeyOMAJJMMDCVAHBE-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.93
Rot. Bonds2

About [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid

[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid (PubChem CID 651049) has the molecular formula C20H25FN2O5 and a molecular weight of 392.43 g/mol. Its IUPAC name is [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid
PubChem CID651049
Molecular FormulaC20H25FN2O5
Molecular Weight392.43 g/mol
Exact Mass392.17
IUPAC Name[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc(F)cc1)N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C18H23FN2O.C2H2O4/c19-16-5-3-14(4-6-16)18(22)21-9-7-20(8-10-21)17-12-13-1-2-15(17)11-13;3-1(4)2(5)6/h3-6,13,15,17H,1-2,7-12H2;(H,3,4)(H,5,6)
InChIKeyOMAJJMMDCVAHBE-UHFFFAOYSA-N
XLogP1.93
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-Bicyclo[2.2.1]hept-2-yl-piperazin-1-yl)-phenyl-methanone
CID 644868
(3-Fluoro-phenyl)-[4-(2-methyl-cyclohexyl)-piperazin-1-yl]-methanone
CID 646569
(4-Cyclohex-3-enylmethyl-piperazin-1-yl)-phenyl-methanone
CID 647296
(4-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-piperazin-1-yl)-(3-fluoro-phenyl)-methanone
CID 651045
(4-Cycloheptyl-piperazin-1-yl)-phenyl-methanone
CID 654014
(4-Cyclohexyl-piperazin-1-yl)-(3-fluoro-phenyl)-methanone
CID 2878137
(4-Cyclohexyl-piperazin-1-yl)-phenyl-methanone
CID 2881277
(4-Cyclohexyl-piperazin-1-yl)-(4-fluoro-phenyl)-methanone
CID 2881387
1-[1-(3-Fluorobenzoyl)-4-piperidinyl]azepane oxalate
CID 2912088
(4-Benzyl-piperazin-1-yl)-phenyl-methanone
CID 9549479
(3-Fluoro-phenyl)-[4-(3-methyl-cyclohexyl)-piperazin-1-yl]-methanone
CID 9549499
1-[4-(4-Fluoro-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 17365985

Frequently Asked Questions

What is the IUPAC name of [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid?
The IUPAC name of [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid (CID 651049) is [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid.
What is the SMILES notation for [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid?
The canonical SMILES for [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccc(F)cc1)N1CCN(C2CC3CCC2C3)CC1.
What is the InChIKey of [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid?
The InChIKey is OMAJJMMDCVAHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O.C2H2O4/c19-16-5-3-14(4-6-16)18(22)21-9-7-20(8-10-21)17-12-13-1-2-15(17)11-13;3-1(4)2(5)6/h3-6,13,15,17H,1-2,7-12H2;(H,3,4)(H,5,6).
What are the key properties of [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid?
[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid has a molecular weight of 392.43 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid is sourced from PubChem (CID 651049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).