benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C28H25NO3 — CID 171967022

IUPACbenzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ccc4oc5ccccc5c4c3)CC1CCC2
InChIInChI=1S/C28H25NO3/c30-28(31-18-19-7-2-1-3-8-19)29-22-9-6-10-23(29)16-21(15-22)20-13-14-27-25(17-20)24-11-4-5-12-26(24)32-27/h1-5,7-8,11-15,17,22-23H,6,9-10,16,18H2
InChIKeyLRISZKGEMCAWSG-UHFFFAOYSA-N
MW423.51 g/mol
LogP6.93
Rot. Bonds3

About benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171967022) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171967022
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Namebenzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ccc4oc5ccccc5c4c3)CC1CCC2
InChIInChI=1S/C28H25NO3/c30-28(31-18-19-7-2-1-3-8-19)29-22-9-6-10-23(29)16-21(15-22)20-13-14-27-25(17-20)24-11-4-5-12-26(24)32-27/h1-5,7-8,11-15,17,22-23H,6,9-10,16,18H2
InChIKeyLRISZKGEMCAWSG-UHFFFAOYSA-N
XLogP6.93
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-[4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967918
benzyl 3-(3,5-dibromophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969209
benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
benzyl 3-(4-methoxycarbonylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968003
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968197
benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969101
benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967441
benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967796
benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968651
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595

Frequently Asked Questions

What is the IUPAC name of benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171967022) is benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3ccc4oc5ccccc5c4c3)CC1CCC2.
What is the InChIKey of benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is LRISZKGEMCAWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c30-28(31-18-19-7-2-1-3-8-19)29-22-9-6-10-23(29)16-21(15-22)20-13-14-27-25(17-20)24-11-4-5-12-26(24)32-27/h1-5,7-8,11-15,17,22-23H,6,9-10,16,18H2.
What are the key properties of benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171967022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).