[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide

C29H30BrFN2O3 — CID 87394408

IUPAC[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1ccccc1)C2)c1cccc(F)c1.[Br-]
InChIInChI=1S/C29H30FN2O3.BrH/c30-24-11-7-10-23(18-24)26(33)19-32-16-14-21(15-17-32)27(20-32)35-29(34)28(22-8-3-1-4-9-22)31-25-12-5-2-6-13-25;/h1-13,18,21,27-28,31H,14-17,19-20H2;1H/q+1;/p-1/t21?,27-,28?,32?;/m0./s1
InChIKeyJDHGJRRQOPBVCU-TWQZTKIZSA-M
MW553.47 g/mol
LogP2.02
Rot. Bonds8

About [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide

[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide (PubChem CID 87394408) has the molecular formula C29H30BrFN2O3 and a molecular weight of 553.47 g/mol. Its IUPAC name is [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide.

Molecular Properties

Compound Name[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
PubChem CID87394408
Molecular FormulaC29H30BrFN2O3
Molecular Weight553.47 g/mol
Exact Mass552.14
IUPAC Name[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1ccccc1)C2)c1cccc(F)c1.[Br-]
InChIInChI=1S/C29H30FN2O3.BrH/c30-24-11-7-10-23(18-24)26(33)19-32-16-14-21(15-17-32)27(20-32)35-29(34)28(22-8-3-1-4-9-22)31-25-12-5-2-6-13-25;/h1-13,18,21,27-28,31H,14-17,19-20H2;1H/q+1;/p-1/t21?,27-,28?,32?;/m0./s1
InChIKeyJDHGJRRQOPBVCU-TWQZTKIZSA-M
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
CID 59401209
[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate
CID 46841818
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
CID 86691136
[1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 76828744
[(3R)-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;methane
CID 161488893
[(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87573511
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate
CID 75218266
ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate
CID 59401170
[(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 88875283
[(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
CID 59401142
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate
CID 59401179
[(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
CID 46842408

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide?
The IUPAC name of [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide (CID 87394408) is [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide.
What is the SMILES notation for [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide?
The canonical SMILES for [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1ccccc1)C2)c1cccc(F)c1.[Br-].
What is the InChIKey of [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide?
The InChIKey is JDHGJRRQOPBVCU-TWQZTKIZSA-M. The full InChI is InChI=1S/C29H30FN2O3.BrH/c30-24-11-7-10-23(18-24)26(33)19-32-16-14-21(15-17-32)27(20-32)35-29(34)28(22-8-3-1-4-9-22)31-25-12-5-2-6-13-25;/h1-13,18,21,27-28,31H,14-17,19-20H2;1H/q+1;/p-1/t21?,27-,28?,32?;/m0./s1.
What are the key properties of [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide?
[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide has a molecular weight of 553.47 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide is sourced from PubChem (CID 87394408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).