ethyl 7-(4-fluorophenyl)-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate

C17H16FNO2 — CID 156904930

IUPACethyl 7-(4-fluorophenyl)-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate
SMILESCCOC(=O)N1C2C=CC=CC1C(c1ccc(F)cc1)=C2
InChIInChI=1S/C17H16FNO2/c1-2-21-17(20)19-14-5-3-4-6-16(19)15(11-14)12-7-9-13(18)10-8-12/h3-11,14,16H,2H2,1H3
InChIKeyYAWGRGSHRBCJDH-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.54
Rot. Bonds2

About ethyl 7-(4-fluorophenyl)-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate

ethyl 7-(4-fluorophenyl)-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate (PubChem CID 156904930) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is ethyl 7-(4-fluorophenyl)-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-fluorophenyl)-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate
PubChem CID156904930
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Nameethyl 7-(4-fluorophenyl)-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate
SMILESCCOC(=O)N1C2C=CC=CC1C(c1ccc(F)cc1)=C2
InChIInChI=1S/C17H16FNO2/c1-2-21-17(20)19-14-5-3-4-6-16(19)15(11-14)12-7-9-13(18)10-8-12/h3-11,14,16H,2H2,1H3
InChIKeyYAWGRGSHRBCJDH-UHFFFAOYSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-fluorophenyl)-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate?
The IUPAC name of ethyl 7-(4-fluorophenyl)-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate (CID 156904930) is ethyl 7-(4-fluorophenyl)-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate.
What is the SMILES notation for ethyl 7-(4-fluorophenyl)-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate?
The canonical SMILES for ethyl 7-(4-fluorophenyl)-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate is CCOC(=O)N1C2C=CC=CC1C(c1ccc(F)cc1)=C2.
What is the InChIKey of ethyl 7-(4-fluorophenyl)-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate?
The InChIKey is YAWGRGSHRBCJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-2-21-17(20)19-14-5-3-4-6-16(19)15(11-14)12-7-9-13(18)10-8-12/h3-11,14,16H,2H2,1H3.
What are the key properties of ethyl 7-(4-fluorophenyl)-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate?
ethyl 7-(4-fluorophenyl)-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate has a molecular weight of 285.32 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-fluorophenyl)-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate is sourced from PubChem (CID 156904930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).