2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide

C23H18FN3O2S — CID 143651551

IUPAC2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide
SMILESCc1cccc(F)c1C(=O)Nc1nc2c(s1)-c1cccc(-c3cnco3)c1CCC2
InChIInChI=1S/C23H18FN3O2S/c1-13-5-2-9-17(24)20(13)22(28)27-23-26-18-10-4-6-14-15(19-11-25-12-29-19)7-3-8-16(14)21(18)30-23/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,26,27,28)
InChIKeyTYRJEFIGQKANJF-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.65
Rot. Bonds3

About 2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide

2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide (PubChem CID 143651551) has the molecular formula C23H18FN3O2S and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide
PubChem CID143651551
Molecular FormulaC23H18FN3O2S
Molecular Weight419.48 g/mol
Exact Mass419.11
IUPAC Name2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide
SMILESCc1cccc(F)c1C(=O)Nc1nc2c(s1)-c1cccc(-c3cnco3)c1CCC2
InChIInChI=1S/C23H18FN3O2S/c1-13-5-2-9-17(24)20(13)22(28)27-23-26-18-10-4-6-14-15(19-11-25-12-29-19)7-3-8-16(14)21(18)30-23/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,26,27,28)
InChIKeyTYRJEFIGQKANJF-UHFFFAOYSA-N
XLogP5.65
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide?
The IUPAC name of 2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide (CID 143651551) is 2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide.
What is the SMILES notation for 2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide?
The canonical SMILES for 2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide is Cc1cccc(F)c1C(=O)Nc1nc2c(s1)-c1cccc(-c3cnco3)c1CCC2.
What is the InChIKey of 2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide?
The InChIKey is TYRJEFIGQKANJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S/c1-13-5-2-9-17(24)20(13)22(28)27-23-26-18-10-4-6-14-15(19-11-25-12-29-19)7-3-8-16(14)21(18)30-23/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,26,27,28).
What are the key properties of 2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide?
2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide has a molecular weight of 419.48 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-methyl-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide is sourced from PubChem (CID 143651551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).