1-[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]piperidin-1-yl]-2-methoxyethanone

C21H26FN3O2S — CID 10111792

IUPAC1-[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]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIInChI=1S/C21H26FN3O2S/c1-27-13-19(26)25-9-7-14(8-10-25)12-23-21-24-20-17-11-16(22)6-5-15(17)3-2-4-18(20)28-21/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H,23,24)
InChIKeyUNOSAKGFJYYEOC-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.73
Rot. Bonds5

About 1-[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]piperidin-1-yl]-2-methoxyethanone

1-[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]piperidin-1-yl]-2-methoxyethanone (PubChem CID 10111792) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-[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]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[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]piperidin-1-yl]-2-methoxyethanone
PubChem CID10111792
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Name1-[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]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIInChI=1S/C21H26FN3O2S/c1-27-13-19(26)25-9-7-14(8-10-25)12-23-21-24-20-17-11-16(22)6-5-15(17)3-2-4-18(20)28-21/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H,23,24)
InChIKeyUNOSAKGFJYYEOC-UHFFFAOYSA-N
XLogP3.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[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]piperidin-1-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[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]piperidin-1-yl]-2-methoxyethanone (CID 10111792) is 1-[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]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[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]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[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]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1.
What is the InChIKey of 1-[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]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is UNOSAKGFJYYEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-27-13-19(26)25-9-7-14(8-10-25)12-23-21-24-20-17-11-16(22)6-5-15(17)3-2-4-18(20)28-21/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H,23,24).
What are the key properties of 1-[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]piperidin-1-yl]-2-methoxyethanone?
1-[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]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 403.52 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 10111792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).