tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C20H23BrFN3O2 — CID 77335267

IUPACtert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1c1ncc(-c2ccc(Br)cc2F)[nH]1
InChIInChI=1S/C20H23BrFN3O2/c1-20(2,3)27-19(26)25-13-6-4-11(8-13)17(25)18-23-10-16(24-18)14-7-5-12(21)9-15(14)22/h5,7,9-11,13,17H,4,6,8H2,1-3H3,(H,23,24)
InChIKeyVCLAWKFBSJRBNM-UHFFFAOYSA-N
MW436.33 g/mol
LogP5.44
Rot. Bonds2

About tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 77335267) has the molecular formula C20H23BrFN3O2 and a molecular weight of 436.33 g/mol. Its IUPAC name is tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID77335267
Molecular FormulaC20H23BrFN3O2
Molecular Weight436.33 g/mol
Exact Mass435.10
IUPAC Nametert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1c1ncc(-c2ccc(Br)cc2F)[nH]1
InChIInChI=1S/C20H23BrFN3O2/c1-20(2,3)27-19(26)25-13-6-4-11(8-13)17(25)18-23-10-16(24-18)14-7-5-12(21)9-15(14)22/h5,7,9-11,13,17H,4,6,8H2,1-3H3,(H,23,24)
InChIKeyVCLAWKFBSJRBNM-UHFFFAOYSA-N
XLogP5.44
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.33
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 70820601
tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162546294
tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 59611076
tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 67506021
[[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid
CID 151239056
tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 122602666
tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 67506949
tert-butyl 3-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 66621046
tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70666415
tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 89467373
tert-butyl 3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66982136
tert-butyl (1R,3S,4S)-3-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 129108044

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 77335267) is tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)C1c1ncc(-c2ccc(Br)cc2F)[nH]1.
What is the InChIKey of tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VCLAWKFBSJRBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O2/c1-20(2,3)27-19(26)25-13-6-4-11(8-13)17(25)18-23-10-16(24-18)14-7-5-12(21)9-15(14)22/h5,7,9-11,13,17H,4,6,8H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 436.33 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 77335267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).