13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-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

C21H22F3N5O6S — CID 155315573

About 13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-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

13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-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 155315573) has the molecular formula C21H22F3N5O6S and a molecular weight of 529.50 g/mol. Its IUPAC name is 13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-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: 13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-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: 155315573
• Molecular Formula: C21H22F3N5O6S
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.12
• IUPAC Name: 13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-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: CN(C)C(=O)C(=O)N1CC2COc3c(cn(C)c3C(=O)Nc3cc(F)c(F)c(F)c3)S(=O)(=O)NC2C1
• InChI: InChI=1S/C21H22F3N5O6S/c1-27(2)20(31)21(32)29-6-10-9-35-18-15(36(33,34)26-14(10)7-29)8-28(3)17(18)19(30)25-11-4-12(22)16(24)13(23)5-11/h4-5,8,10,14,26H,6-7,9H2,1-3H3,(H,25,30)
• InChIKey: LVMNVOPDZLGTGQ-UHFFFAOYSA-N
• XLogP: 0.28
• TPSA: 130.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	2
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 13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-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 13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-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 155315573) is 13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-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 13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-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 13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-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 CN(C)C(=O)C(=O)N1CC2COc3c(cn(C)c3C(=O)Nc3cc(F)c(F)c(F)c3)S(=O)(=O)NC2C1.

What is the InChIKey of 13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-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 LVMNVOPDZLGTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O6S/c1-27(2)20(31)21(32)29-6-10-9-35-18-15(36(33,34)26-14(10)7-29)8-28(3)17(18)19(30)25-11-4-12(22)16(24)13(23)5-11/h4-5,8,10,14,26H,6-7,9H2,1-3H3,(H,25,30).

What are the key properties of 13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-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?

13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-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 529.50 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-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 155315573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).