[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

C24H30BrFN2O3 — CID 98328385

IUPAC[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C24H30BrFN2O3/c25-24-12-17-9-18(13-24)11-23(10-17,16-24)22(30)31-15-21(29)28-7-5-27(6-8-28)14-19-3-1-2-4-20(19)26/h1-4,17-18H,5-16H2/t17-,18-,23?,24?/m1/s1
InChIKeyAXCXTVGSQGGFLT-RDNZODCXSA-N
MW493.42 g/mol
LogP3.75
Rot. Bonds5

About [2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 98328385) has the molecular formula C24H30BrFN2O3 and a molecular weight of 493.42 g/mol. Its IUPAC name is [2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
PubChem CID98328385
Molecular FormulaC24H30BrFN2O3
Molecular Weight493.42 g/mol
Exact Mass492.14
IUPAC Name[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C24H30BrFN2O3/c25-24-12-17-9-18(13-24)11-23(10-17,16-24)22(30)31-15-21(29)28-7-5-27(6-8-28)14-19-3-1-2-4-20(19)26/h1-4,17-18H,5-16H2/t17-,18-,23?,24?/m1/s1
InChIKeyAXCXTVGSQGGFLT-RDNZODCXSA-N
XLogP3.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415252
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 2371875
3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide
CID 102603623
[2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 8789092
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;hydrochloride
CID 171151119
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate
CID 3933058
1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 47004901
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 55315856
(2,6-dimethoxyphenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 1112852
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
2-(4-chlorophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074065

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (CID 98328385) is [2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of [2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is AXCXTVGSQGGFLT-RDNZODCXSA-N. The full InChI is InChI=1S/C24H30BrFN2O3/c25-24-12-17-9-18(13-24)11-23(10-17,16-24)22(30)31-15-21(29)28-7-5-27(6-8-28)14-19-3-1-2-4-20(19)26/h1-4,17-18H,5-16H2/t17-,18-,23?,24?/m1/s1.
What are the key properties of [2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 493.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 98328385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).