3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile

C25H21FN2O3 — CID 67175991

IUPAC3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(C2=CC3CCC(C2)N3C(=O)C2=COC=C(C3=CC=CCC3)O2)c1
InChIInChI=1S/C25H21FN2O3/c26-22-9-6-16(13-27)10-21(22)18-11-19-7-8-20(12-18)28(19)25(29)24-15-30-14-23(31-24)17-4-2-1-3-5-17/h1-2,4,6,9-11,14-15,19-20H,3,5,7-8,12H2
InChIKeySPSOSYCHNUPQLG-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.85
Rot. Bonds3

About 3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile

3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile (PubChem CID 67175991) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile
PubChem CID67175991
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(C2=CC3CCC(C2)N3C(=O)C2=COC=C(C3=CC=CCC3)O2)c1
InChIInChI=1S/C25H21FN2O3/c26-22-9-6-16(13-27)10-21(22)18-11-19-7-8-20(12-18)28(19)25(29)24-15-30-14-23(31-24)17-4-2-1-3-5-17/h1-2,4,6,9-11,14-15,19-20H,3,5,7-8,12H2
InChIKeySPSOSYCHNUPQLG-UHFFFAOYSA-N
XLogP4.85
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile with MolForge

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Related Compounds

4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile
CID 67495541
tert-butyl 3-(5-cyano-2-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970726
9H-fluoren-9-ylmethyl 7-(5-cyano-2-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966146
4-[[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 71212363
tert-butyl 3-(2-cyano-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972261
4-fluoro-3-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile;hydrochloride
CID 156733025
benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969728
9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965424
tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970738
benzyl 3-(2-cyano-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969395
9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965740
benzyl 3-(3-cyano-2-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969404

Frequently Asked Questions

What is the IUPAC name of 3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile?
The IUPAC name of 3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile (CID 67175991) is 3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(C2=CC3CCC(C2)N3C(=O)C2=COC=C(C3=CC=CCC3)O2)c1.
What is the InChIKey of 3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile?
The InChIKey is SPSOSYCHNUPQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3/c26-22-9-6-16(13-27)10-21(22)18-11-19-7-8-20(12-18)28(19)25(29)24-15-30-14-23(31-24)17-4-2-1-3-5-17/h1-2,4,6,9-11,14-15,19-20H,3,5,7-8,12H2.
What are the key properties of 3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile?
3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile has a molecular weight of 416.45 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 67175991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).