5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene

C21H21F2N3 — CID 123685021

IUPAC5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene
SMILESC=C(F)C(F)=c1c(=CC)nc(C2=C3C=CC=CC(CN=C2)C3)n1C1CC1
InChIInChI=1S/C21H21F2N3/c1-3-18-20(19(23)13(2)22)26(16-8-9-16)21(25-18)17-12-24-11-14-6-4-5-7-15(17)10-14/h3-7,12,14,16H,2,8-11H2,1H3
InChIKeyTVLPXWNVFNNFNE-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.55
Rot. Bonds3

About 5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene

5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene (PubChem CID 123685021) has the molecular formula C21H21F2N3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene.

Molecular Properties

Compound Name5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene
PubChem CID123685021
Molecular FormulaC21H21F2N3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene
SMILESC=C(F)C(F)=c1c(=CC)nc(C2=C3C=CC=CC(CN=C2)C3)n1C1CC1
InChIInChI=1S/C21H21F2N3/c1-3-18-20(19(23)13(2)22)26(16-8-9-16)21(25-18)17-12-24-11-14-6-4-5-7-15(17)10-14/h3-7,12,14,16H,2,8-11H2,1H3
InChIKeyTVLPXWNVFNNFNE-UHFFFAOYSA-N
XLogP3.55
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene with MolForge

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Related Compounds

4,5-difluoro-2-(6-fluoro-1-methyl-3H-azepin-1-ium-4-yl)-3-methyl-6,7-dihydro-5H-cyclohepta[d]imidazole
CID 123623870
2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685424
ethane;2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685423

Frequently Asked Questions

What is the IUPAC name of 5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene?
The IUPAC name of 5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene (CID 123685021) is 5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene.
What is the SMILES notation for 5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene?
The canonical SMILES for 5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene is C=C(F)C(F)=c1c(=CC)nc(C2=C3C=CC=CC(CN=C2)C3)n1C1CC1.
What is the InChIKey of 5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene?
The InChIKey is TVLPXWNVFNNFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3/c1-3-18-20(19(23)13(2)22)26(16-8-9-16)21(25-18)17-12-24-11-14-6-4-5-7-15(17)10-14/h3-7,12,14,16H,2,8-11H2,1H3.
What are the key properties of 5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene?
5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene has a molecular weight of 353.42 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene is sourced from PubChem (CID 123685021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).