11-[2-(4-fluorophenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C17H15FN2O2S — CID 7886070

IUPAC11-[2-(4-fluorophenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1c2c3c(sc2ncn1CCOc1ccc(F)cc1)CCC3
InChIInChI=1S/C17H15FN2O2S/c18-11-4-6-12(7-5-11)22-9-8-20-10-19-16-15(17(20)21)13-2-1-3-14(13)23-16/h4-7,10H,1-3,8-9H2
InChIKeyNSNJHXKSQOVBQX-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.16
Rot. Bonds4

About 11-[2-(4-fluorophenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-[2-(4-fluorophenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 7886070) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is 11-[2-(4-fluorophenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-[2-(4-fluorophenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID7886070
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC Name11-[2-(4-fluorophenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1c2c3c(sc2ncn1CCOc1ccc(F)cc1)CCC3
InChIInChI=1S/C17H15FN2O2S/c18-11-4-6-12(7-5-11)22-9-8-20-10-19-16-15(17(20)21)13-2-1-3-14(13)23-16/h4-7,10H,1-3,8-9H2
InChIKeyNSNJHXKSQOVBQX-UHFFFAOYSA-N
XLogP3.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-fluorophenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-[2-(4-fluorophenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 7886070) is 11-[2-(4-fluorophenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-[2-(4-fluorophenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-[2-(4-fluorophenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=c1c2c3c(sc2ncn1CCOc1ccc(F)cc1)CCC3.
What is the InChIKey of 11-[2-(4-fluorophenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is NSNJHXKSQOVBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2S/c18-11-4-6-12(7-5-11)22-9-8-20-10-19-16-15(17(20)21)13-2-1-3-14(13)23-16/h4-7,10H,1-3,8-9H2.
What are the key properties of 11-[2-(4-fluorophenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-[2-(4-fluorophenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 330.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-fluorophenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 7886070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).