benzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C23H24FNO4 — CID 171967971

IUPACbenzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCOc1cc(F)cc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H24FNO4/c1-2-28-22-11-17(8-19(24)12-22)18-9-20-14-27-15-21(10-18)25(20)23(26)29-13-16-6-4-3-5-7-16/h3-9,11-12,20-21H,2,10,13-15H2,1H3
InChIKeyBJSYLKRYGRYSJB-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.42
Rot. Bonds5

About benzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

benzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171967971) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is benzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171967971
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Namebenzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCOc1cc(F)cc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H24FNO4/c1-2-28-22-11-17(8-19(24)12-22)18-9-20-14-27-15-21(10-18)25(20)23(26)29-13-16-6-4-3-5-7-16/h3-9,11-12,20-21H,2,10,13-15H2,1H3
InChIKeyBJSYLKRYGRYSJB-UHFFFAOYSA-N
XLogP4.42
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 7-(3-cyano-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968375
benzyl 7-(3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969071
benzyl 7-(4-fluoro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968988
benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969295
benzyl 7-(5-fluoro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968991
benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968998
benzyl 7-(3-tert-butylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967880
benzyl 7-[4-(aminomethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969374
benzyl 7-(3-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968176
benzyl 7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969556
benzyl 7-(4-methoxycarbonylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967909
benzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967444

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171967971) is benzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CCOc1cc(F)cc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is BJSYLKRYGRYSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO4/c1-2-28-22-11-17(8-19(24)12-22)18-9-20-14-27-15-21(10-18)25(20)23(26)29-13-16-6-4-3-5-7-16/h3-9,11-12,20-21H,2,10,13-15H2,1H3.
What are the key properties of benzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171967971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).