1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone

C21H21FN2O — CID 14885629

IUPAC1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(=C2c3cc(F)ccc3CCc3cccnc32)CC1
InChIInChI=1S/C21H21FN2O/c1-14(25)24-11-8-16(9-12-24)20-19-13-18(22)7-6-15(19)4-5-17-3-2-10-23-21(17)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
InChIKeyROTYCHLMKZTPEY-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.76
Rot. Bonds

About 1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone

1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone (PubChem CID 14885629) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
PubChem CID14885629
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(=C2c3cc(F)ccc3CCc3cccnc32)CC1
InChIInChI=1S/C21H21FN2O/c1-14(25)24-11-8-16(9-12-24)20-19-13-18(22)7-6-15(19)4-5-17-3-2-10-23-21(17)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
InChIKeyROTYCHLMKZTPEY-UHFFFAOYSA-N
XLogP3.76
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone (CID 14885629) is 1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone is CC(=O)N1CCC(=C2c3cc(F)ccc3CCc3cccnc32)CC1.
What is the InChIKey of 1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The InChIKey is ROTYCHLMKZTPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-14(25)24-11-8-16(9-12-24)20-19-13-18(22)7-6-15(19)4-5-17-3-2-10-23-21(17)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3.
What are the key properties of 1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone has a molecular weight of 336.41 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(14-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone is sourced from PubChem (CID 14885629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).