2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone

C23H16F2N2O2S — CID 58164660

IUPAC2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
SMILESO=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3cnco3)ccc1CCC2
InChIInChI=1S/C23H16F2N2O2S/c24-17-4-2-5-18(25)16(17)10-20(28)23-27-19-6-1-3-13-7-8-14(21-11-26-12-29-21)9-15(13)22(19)30-23/h2,4-5,7-9,11-12H,1,3,6,10H2
InChIKeyXQUMODDPLPJUKM-UHFFFAOYSA-N
MW422.46 g/mol
LogP5.66
Rot. Bonds4

About 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone

2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone (PubChem CID 58164660) has the molecular formula C23H16F2N2O2S and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
PubChem CID58164660
Molecular FormulaC23H16F2N2O2S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
SMILESO=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3cnco3)ccc1CCC2
InChIInChI=1S/C23H16F2N2O2S/c24-17-4-2-5-18(25)16(17)10-20(28)23-27-19-6-1-3-13-7-8-14(21-11-26-12-29-21)9-15(13)22(19)30-23/h2,4-5,7-9,11-12H,1,3,6,10H2
InChIKeyXQUMODDPLPJUKM-UHFFFAOYSA-N
XLogP5.66
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone (CID 58164660) is 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone is O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3cnco3)ccc1CCC2.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?
The InChIKey is XQUMODDPLPJUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O2S/c24-17-4-2-5-18(25)16(17)10-20(28)23-27-19-6-1-3-13-7-8-14(21-11-26-12-29-21)9-15(13)22(19)30-23/h2,4-5,7-9,11-12H,1,3,6,10H2.
What are the key properties of 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?
2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone has a molecular weight of 422.46 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone is sourced from PubChem (CID 58164660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).