ethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate

C18H13FN2O2S — CID 169079871

IUPACethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate
SMILESCCOC(=O)c1cnc2cc(F)cc3c2c1Nc1ccccc1S3
InChIInChI=1S/C18H13FN2O2S/c1-2-23-18(22)11-9-20-13-7-10(19)8-15-16(13)17(11)21-12-5-3-4-6-14(12)24-15/h3-9,21H,2H2,1H3
InChIKeyOZBYHBOTVXIDBV-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.76
Rot. Bonds2

About ethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate

ethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate (PubChem CID 169079871) has the molecular formula C18H13FN2O2S and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate
PubChem CID169079871
Molecular FormulaC18H13FN2O2S
Molecular Weight340.38 g/mol
Exact Mass340.07
IUPAC Nameethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate
SMILESCCOC(=O)c1cnc2cc(F)cc3c2c1Nc1ccccc1S3
InChIInChI=1S/C18H13FN2O2S/c1-2-23-18(22)11-9-20-13-7-10(19)8-15-16(13)17(11)21-12-5-3-4-6-14(12)24-15/h3-9,21H,2H2,1H3
InChIKeyOZBYHBOTVXIDBV-UHFFFAOYSA-N
XLogP4.76
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate?
The IUPAC name of ethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate (CID 169079871) is ethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate.
What is the SMILES notation for ethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate?
The canonical SMILES for ethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate is CCOC(=O)c1cnc2cc(F)cc3c2c1Nc1ccccc1S3.
What is the InChIKey of ethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate?
The InChIKey is OZBYHBOTVXIDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O2S/c1-2-23-18(22)11-9-20-13-7-10(19)8-15-16(13)17(11)21-12-5-3-4-6-14(12)24-15/h3-9,21H,2H2,1H3.
What are the key properties of ethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate?
ethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-fluoro-2-thia-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene-11-carboxylate is sourced from PubChem (CID 169079871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).