11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C18H11F3N2O3S — CID 1166638

IUPAC11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1ccc(-c2cc(C(F)(F)F)c3c(n2)sc2c(=O)oc(C)nc23)cc1
InChIInChI=1S/C18H11F3N2O3S/c1-8-22-14-13-11(18(19,20)21)7-12(9-3-5-10(25-2)6-4-9)23-16(13)27-15(14)17(24)26-8/h3-7H,1-2H3
InChIKeyYTDUWXFUYGFWDK-UHFFFAOYSA-N
MW392.36 g/mol
LogP4.80
Rot. Bonds2

About 11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 1166638) has the molecular formula C18H11F3N2O3S and a molecular weight of 392.36 g/mol. Its IUPAC name is 11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID1166638
Molecular FormulaC18H11F3N2O3S
Molecular Weight392.36 g/mol
Exact Mass392.04
IUPAC Name11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1ccc(-c2cc(C(F)(F)F)c3c(n2)sc2c(=O)oc(C)nc23)cc1
InChIInChI=1S/C18H11F3N2O3S/c1-8-22-14-13-11(18(19,20)21)7-12(9-3-5-10(25-2)6-4-9)23-16(13)27-15(14)17(24)26-8/h3-7H,1-2H3
InChIKeyYTDUWXFUYGFWDK-UHFFFAOYSA-N
XLogP4.80
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 1166638) is 11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is COc1ccc(-c2cc(C(F)(F)F)c3c(n2)sc2c(=O)oc(C)nc23)cc1.
What is the InChIKey of 11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is YTDUWXFUYGFWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O3S/c1-8-22-14-13-11(18(19,20)21)7-12(9-3-5-10(25-2)6-4-9)23-16(13)27-15(14)17(24)26-8/h3-7H,1-2H3.
What are the key properties of 11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 392.36 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 1166638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).