ethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate

C21H26FN3O2S — CID 10111791

IUPACethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIInChI=1S/C21H26FN3O2S/c1-2-27-21(26)25-10-8-14(9-11-25)13-23-20-24-19-17-12-16(22)7-6-15(17)4-3-5-18(19)28-20/h6-7,12,14H,2-5,8-11,13H2,1H3,(H,23,24)
InChIKeyRGLIJXVVPUWUJQ-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.72
Rot. Bonds4

About ethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate

ethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 10111791) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is ethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID10111791
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Nameethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIInChI=1S/C21H26FN3O2S/c1-2-27-21(26)25-10-8-14(9-11-25)13-23-20-24-19-17-12-16(22)7-6-15(17)4-3-5-18(19)28-20/h6-7,12,14H,2-5,8-11,13H2,1H3,(H,23,24)
InChIKeyRGLIJXVVPUWUJQ-UHFFFAOYSA-N
XLogP4.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate (CID 10111791) is ethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1.
What is the InChIKey of ethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is RGLIJXVVPUWUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-2-27-21(26)25-10-8-14(9-11-25)13-23-20-24-19-17-12-16(22)7-6-15(17)4-3-5-18(19)28-20/h6-7,12,14H,2-5,8-11,13H2,1H3,(H,23,24).
What are the key properties of ethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate?
ethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 10111791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).