8-(methoxymethyl)-6-methyl-12-(trifluoromethyl)-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene

C19H13F3N4OS — CID 26435433

About 8-(methoxymethyl)-6-methyl-12-(trifluoromethyl)-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene

8-(methoxymethyl)-6-methyl-12-(trifluoromethyl)-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene (PubChem CID 26435433) has the molecular formula C19H13F3N4OS and a molecular weight of 402.40 g/mol. Its IUPAC name is 8-(methoxymethyl)-6-methyl-12-(trifluoromethyl)-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 8-(methoxymethyl)-6-methyl-12-(trifluoromethyl)-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
• PubChem CID: 26435433
• Molecular Formula: C19H13F3N4OS
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.08
• IUPAC Name: 8-(methoxymethyl)-6-methyl-12-(trifluoromethyl)-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
• SMILES: COCc1cc(C)nc2sc3c(nc(C(F)(F)F)n4c5ccccc5nc34)c12
• InChI: InChI=1S/C19H13F3N4OS/c1-9-7-10(8-27-2)13-14-15(28-17(13)23-9)16-24-11-5-3-4-6-12(11)26(16)18(25-14)19(20,21)22/h3-7H,8H2,1-2H3
• InChIKey: YBMPOOFSMGFMLI-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 52.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.40
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-6-methyl-12-(trifluoromethyl)-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?

The IUPAC name of 8-(methoxymethyl)-6-methyl-12-(trifluoromethyl)-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene (CID 26435433) is 8-(methoxymethyl)-6-methyl-12-(trifluoromethyl)-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene.

What is the SMILES notation for 8-(methoxymethyl)-6-methyl-12-(trifluoromethyl)-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?

The canonical SMILES for 8-(methoxymethyl)-6-methyl-12-(trifluoromethyl)-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene is COCc1cc(C)nc2sc3c(nc(C(F)(F)F)n4c5ccccc5nc34)c12.

What is the InChIKey of 8-(methoxymethyl)-6-methyl-12-(trifluoromethyl)-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?

The InChIKey is YBMPOOFSMGFMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4OS/c1-9-7-10(8-27-2)13-14-15(28-17(13)23-9)16-24-11-5-3-4-6-12(11)26(16)18(25-14)19(20,21)22/h3-7H,8H2,1-2H3.

What are the key properties of 8-(methoxymethyl)-6-methyl-12-(trifluoromethyl)-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?

8-(methoxymethyl)-6-methyl-12-(trifluoromethyl)-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene has a molecular weight of 402.40 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(methoxymethyl)-6-methyl-12-(trifluoromethyl)-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 26435433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).