methyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate

C29H34FN3O5 — CID 157418422

IUPACmethyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CN(C(=O)C34CC(F)(C3)C4)c3cccc(-c4noc(C5(C)COC5)n4)c3)(CC1)CC2
InChIInChI=1S/C29H34FN3O5/c1-25(17-37-18-25)22-31-21(32-38-22)19-4-3-5-20(12-19)33(23(34)28-13-29(30,14-28)15-28)16-26-6-9-27(10-7-26,11-8-26)24(35)36-2/h3-5,12H,6-11,13-18H2,1-2H3
InChIKeyBPCSGFFYVVBOHX-UHFFFAOYSA-N
MW523.61 g/mol
LogP4.76
Rot. Bonds7

About methyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 157418422) has the molecular formula C29H34FN3O5 and a molecular weight of 523.61 g/mol. Its IUPAC name is methyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID157418422
Molecular FormulaC29H34FN3O5
Molecular Weight523.61 g/mol
Exact Mass523.25
IUPAC Namemethyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CN(C(=O)C34CC(F)(C3)C4)c3cccc(-c4noc(C5(C)COC5)n4)c3)(CC1)CC2
InChIInChI=1S/C29H34FN3O5/c1-25(17-37-18-25)22-31-21(32-38-22)19-4-3-5-20(12-19)33(23(34)28-13-29(30,14-28)15-28)16-26-6-9-27(10-7-26,11-8-26)24(35)36-2/h3-5,12H,6-11,13-18H2,1-2H3
InChIKeyBPCSGFFYVVBOHX-UHFFFAOYSA-N
XLogP4.76
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

N-[[4-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 158534126
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(4-methylpyrimidin-2-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 155060782
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(3-sulfamoylphenyl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 155060951
N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 155060593
N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluoro-N-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 155060746
N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 159353051
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 155060741
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(5-methyl-2-pyridinyl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 155060475
N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 154683942
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-dimethylphosphorylphenyl)-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 154683875
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-(3-imidazo[1,2-a]pyridin-8-ylphenyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 155060539
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-(3-imidazo[1,2-a]pyridin-7-ylphenyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 155060812

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 157418422) is methyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CN(C(=O)C34CC(F)(C3)C4)c3cccc(-c4noc(C5(C)COC5)n4)c3)(CC1)CC2.
What is the InChIKey of methyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is BPCSGFFYVVBOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O5/c1-25(17-37-18-25)22-31-21(32-38-22)19-4-3-5-20(12-19)33(23(34)28-13-29(30,14-28)15-28)16-26-6-9-27(10-7-26,11-8-26)24(35)36-2/h3-5,12H,6-11,13-18H2,1-2H3.
What are the key properties of methyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 523.61 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 157418422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).