1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone

C21H20F2N2O — CID 14554146

IUPAC1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(=C2c3cc(F)c(F)cc3CCc3cccnc32)CC1
InChIInChI=1S/C21H20F2N2O/c1-13(26)25-9-6-14(7-10-25)20-17-12-19(23)18(22)11-16(17)5-4-15-3-2-8-24-21(15)20/h2-3,8,11-12H,4-7,9-10H2,1H3
InChIKeyXWJJAWRVPJASIO-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.90
Rot. Bonds

About 1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone

1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone (PubChem CID 14554146) has the molecular formula C21H20F2N2O and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone
PubChem CID14554146
Molecular FormulaC21H20F2N2O
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(=C2c3cc(F)c(F)cc3CCc3cccnc32)CC1
InChIInChI=1S/C21H20F2N2O/c1-13(26)25-9-6-14(7-10-25)20-17-12-19(23)18(22)11-16(17)5-4-15-3-2-8-24-21(15)20/h2-3,8,11-12H,4-7,9-10H2,1H3
InChIKeyXWJJAWRVPJASIO-UHFFFAOYSA-N
XLogP3.90
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone (CID 14554146) is 1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone is CC(=O)N1CCC(=C2c3cc(F)c(F)cc3CCc3cccnc32)CC1.
What is the InChIKey of 1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The InChIKey is XWJJAWRVPJASIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O/c1-13(26)25-9-6-14(7-10-25)20-17-12-19(23)18(22)11-16(17)5-4-15-3-2-8-24-21(15)20/h2-3,8,11-12H,4-7,9-10H2,1H3.
What are the key properties of 1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone?
1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone has a molecular weight of 354.40 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13,14-difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone is sourced from PubChem (CID 14554146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).