(1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

C19H18F3N5O6S — CID 155315604

About (1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

(1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (PubChem CID 155315604) has the molecular formula C19H18F3N5O6S and a molecular weight of 501.44 g/mol. Its IUPAC name is (1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: (1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
• PubChem CID: 155315604
• Molecular Formula: C19H18F3N5O6S
• Molecular Weight: 501.44 g/mol
• Exact Mass: 501.09
• IUPAC Name: (1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
• SMILES: Cn1cc2c(c1C(=O)Nc1cc(F)c(F)c(F)c1)OC[C@@H]1CN(C(=O)C(N)=O)C[C@@H]1NS2(=O)=O
• InChI: InChI=1S/C19H18F3N5O6S/c1-26-6-13-16(15(26)18(29)24-9-2-10(20)14(22)11(21)3-9)33-7-8-4-27(19(30)17(23)28)5-12(8)25-34(13,31)32/h2-3,6,8,12,25H,4-5,7H2,1H3,(H2,23,28)(H,24,29)/t8-,12-/m0/s1
• InChIKey: ADNMVQISMZUDGE-UFBFGSQYSA-N
• XLogP: -0.32
• TPSA: 152.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The IUPAC name of (1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (CID 155315604) is (1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.

What is the SMILES notation for (1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The canonical SMILES for (1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is Cn1cc2c(c1C(=O)Nc1cc(F)c(F)c(F)c1)OC[C@@H]1CN(C(=O)C(N)=O)C[C@@H]1NS2(=O)=O.

What is the InChIKey of (1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The InChIKey is ADNMVQISMZUDGE-UFBFGSQYSA-N. The full InChI is InChI=1S/C19H18F3N5O6S/c1-26-6-13-16(15(26)18(29)24-9-2-10(20)14(22)11(21)3-9)33-7-8-4-27(19(30)17(23)28)5-12(8)25-34(13,31)32/h2-3,6,8,12,25H,4-5,7H2,1H3,(H2,23,28)(H,24,29)/t8-,12-/m0/s1.

What are the key properties of (1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

(1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide has a molecular weight of 501.44 g/mol, XLogP of -0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 155315604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).