tert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate

C24H27FN2O2 — CID 59826710

IUPACtert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=C(c3cc(F)cc(-c4ccncc4)c3)CC(C2)C1
InChIInChI=1S/C24H27FN2O2/c1-24(2,3)29-23(28)27-14-16-8-17(15-27)10-19(9-16)21-11-20(12-22(25)13-21)18-4-6-26-7-5-18/h4-7,9,11-13,16-17H,8,10,14-15H2,1-3H3
InChIKeyKBPPXWYZFSYVLY-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.55
Rot. Bonds2

About tert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate

tert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate (PubChem CID 59826710) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is tert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
PubChem CID59826710
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Nametert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=C(c3cc(F)cc(-c4ccncc4)c3)CC(C2)C1
InChIInChI=1S/C24H27FN2O2/c1-24(2,3)29-23(28)27-14-16-8-17(15-27)10-19(9-16)21-11-20(12-22(25)13-21)18-4-6-26-7-5-18/h4-7,9,11-13,16-17H,8,10,14-15H2,1-3H3
InChIKeyKBPPXWYZFSYVLY-UHFFFAOYSA-N
XLogP5.55
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate?
The IUPAC name of tert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate (CID 59826710) is tert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate.
What is the SMILES notation for tert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate?
The canonical SMILES for tert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate is CC(C)(C)OC(=O)N1CC2C=C(c3cc(F)cc(-c4ccncc4)c3)CC(C2)C1.
What is the InChIKey of tert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate?
The InChIKey is KBPPXWYZFSYVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-24(2,3)29-23(28)27-14-16-8-17(15-27)10-19(9-16)21-11-20(12-22(25)13-21)18-4-6-26-7-5-18/h4-7,9,11-13,16-17H,8,10,14-15H2,1-3H3.
What are the key properties of tert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate?
tert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate is sourced from PubChem (CID 59826710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).