ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate

C21H23F3N4O6S — CID 146363227

About ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate

ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate (PubChem CID 146363227) has the molecular formula C21H23F3N4O6S and a molecular weight of 516.50 g/mol. Its IUPAC name is ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate
• PubChem CID: 146363227
• Molecular Formula: C21H23F3N4O6S
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.13
• IUPAC Name: ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate
• SMILES: CCOC(=O)N1CC2CCOc3c(cn(C)c3C(=O)Nc3cc(F)c(F)c(F)c3)S(=O)(=O)NC2C1
• InChI: InChI=1S/C21H23F3N4O6S/c1-3-33-21(30)28-8-11-4-5-34-19-16(35(31,32)26-15(11)9-28)10-27(2)18(19)20(29)25-12-6-13(22)17(24)14(23)7-12/h6-7,10-11,15,26H,3-5,8-9H2,1-2H3,(H,25,29)
• InChIKey: FSKLTKJSYWLYQV-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate?

The IUPAC name of ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate (CID 146363227) is ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate.

What is the SMILES notation for ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate?

The canonical SMILES for ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate is CCOC(=O)N1CC2CCOc3c(cn(C)c3C(=O)Nc3cc(F)c(F)c(F)c3)S(=O)(=O)NC2C1.

What is the InChIKey of ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate?

The InChIKey is FSKLTKJSYWLYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O6S/c1-3-33-21(30)28-8-11-4-5-34-19-16(35(31,32)26-15(11)9-28)10-27(2)18(19)20(29)25-12-6-13(22)17(24)14(23)7-12/h6-7,10-11,15,26H,3-5,8-9H2,1-2H3,(H,25,29).

What are the key properties of ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate?

ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate has a molecular weight of 516.50 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methyl-3,3-dioxo-7-[(3,4,5-trifluorophenyl)carbamoyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[10.3.0.04,8]pentadeca-4,7-diene-14-carboxylate is sourced from PubChem (CID 146363227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).