[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid

C21H25FN2O5 — CID 651045

IUPAC[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C19H23FN2O.C2H2O4/c20-18-3-1-2-16(12-18)19(23)22-8-6-21(7-9-22)13-17-11-14-4-5-15(17)10-14;3-1(4)2(5)6/h1-5,12,14-15,17H,6-11,13H2;(H,3,4)(H,5,6)
InChIKeyUOMLVEPHLWTVQW-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.95
Rot. Bonds3

About [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid

[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid (PubChem CID 651045) has the molecular formula C21H25FN2O5 and a molecular weight of 404.44 g/mol. Its IUPAC name is [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
PubChem CID651045
Molecular FormulaC21H25FN2O5
Molecular Weight404.44 g/mol
Exact Mass404.17
IUPAC Name[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C19H23FN2O.C2H2O4/c20-18-3-1-2-16(12-18)19(23)22-8-6-21(7-9-22)13-17-11-14-4-5-15(17)10-14;3-1(4)2(5)6/h1-5,12,14-15,17H,6-11,13H2;(H,3,4)(H,5,6)
InChIKeyUOMLVEPHLWTVQW-UHFFFAOYSA-N
XLogP1.95
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Fluorobenzoyl)-4-(3-methylbutanoyl)piperazine
CID 704283
(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-2-yl-piperazin-1-yl)-(4-fluoro-phenyl)-methanone
CID 651049
(4-Cycloheptyl-piperazin-1-yl)-phenyl-methanone
CID 654014
(4-Cyclohexyl-piperazin-1-yl)-(3-fluoro-phenyl)-methanone
CID 2878137
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(2-fluorobenzoyl)piperazine
CID 2878491
1-(4-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-piperazin-1-yl)-2-phenyl-ethanone
CID 2880117
(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

Frequently Asked Questions

What is the IUPAC name of [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid?
The IUPAC name of [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid (CID 651045) is [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid.
What is the SMILES notation for [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid?
The canonical SMILES for [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCN(CC2CC3C=CC2C3)CC1.
What is the InChIKey of [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid?
The InChIKey is UOMLVEPHLWTVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O.C2H2O4/c20-18-3-1-2-16(12-18)19(23)22-8-6-21(7-9-22)13-17-11-14-4-5-15(17)10-14;3-1(4)2(5)6/h1-5,12,14-15,17H,6-11,13H2;(H,3,4)(H,5,6).
What are the key properties of [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid?
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid has a molecular weight of 404.44 g/mol, XLogP of 1.95, 3 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]hept-5-enylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid is sourced from PubChem (CID 651045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).