(2R,6S)-2,6-dimethyl-8,10-dioxo-9-phenylmethoxy-11-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,3,6,7-tetrahydropyrido[1,2-b][1,2,5]triazecine-1-carboxylic acid

C29H27F3N4O6 — CID 174052697

About (2R,6S)-2,6-dimethyl-8,10-dioxo-9-phenylmethoxy-11-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,3,6,7-tetrahydropyrido[1,2-b][1,2,5]triazecine-1-carboxylic acid

(2R,6S)-2,6-dimethyl-8,10-dioxo-9-phenylmethoxy-11-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,3,6,7-tetrahydropyrido[1,2-b][1,2,5]triazecine-1-carboxylic acid (PubChem CID 174052697) has the molecular formula C29H27F3N4O6 and a molecular weight of 584.55 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-8,10-dioxo-9-phenylmethoxy-11-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,3,6,7-tetrahydropyrido[1,2-b][1,2,5]triazecine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,6S)-2,6-dimethyl-8,10-dioxo-9-phenylmethoxy-11-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,3,6,7-tetrahydropyrido[1,2-b][1,2,5]triazecine-1-carboxylic acid
• PubChem CID: 174052697
• Molecular Formula: C29H27F3N4O6
• Molecular Weight: 584.55 g/mol
• Exact Mass: 584.19
• IUPAC Name: (2R,6S)-2,6-dimethyl-8,10-dioxo-9-phenylmethoxy-11-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,3,6,7-tetrahydropyrido[1,2-b][1,2,5]triazecine-1-carboxylic acid
• SMILES: C[C@@H]1CC=C[C@H](C)NC(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2N1C(=O)O
• InChI: InChI=1S/C29H27F3N4O6/c1-16-7-6-8-17(2)36(29(40)41)35-14-21(27(38)33-13-20-22(31)11-19(30)12-23(20)32)25(37)26(24(35)28(39)34-16)42-15-18-9-4-3-5-10-18/h3-7,9-12,14,16-17H,8,13,15H2,1-2H3,(H,33,38)(H,34,39)(H,40,41)/t16-,17+/m0/s1
• InChIKey: VVPOWTJTMGORGQ-DLBZAZTESA-N
• XLogP: 3.86
• TPSA: 129.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-8,10-dioxo-9-phenylmethoxy-11-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,3,6,7-tetrahydropyrido[1,2-b][1,2,5]triazecine-1-carboxylic acid?

The IUPAC name of (2R,6S)-2,6-dimethyl-8,10-dioxo-9-phenylmethoxy-11-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,3,6,7-tetrahydropyrido[1,2-b][1,2,5]triazecine-1-carboxylic acid (CID 174052697) is (2R,6S)-2,6-dimethyl-8,10-dioxo-9-phenylmethoxy-11-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,3,6,7-tetrahydropyrido[1,2-b][1,2,5]triazecine-1-carboxylic acid.

What is the SMILES notation for (2R,6S)-2,6-dimethyl-8,10-dioxo-9-phenylmethoxy-11-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,3,6,7-tetrahydropyrido[1,2-b][1,2,5]triazecine-1-carboxylic acid?

The canonical SMILES for (2R,6S)-2,6-dimethyl-8,10-dioxo-9-phenylmethoxy-11-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,3,6,7-tetrahydropyrido[1,2-b][1,2,5]triazecine-1-carboxylic acid is C[C@@H]1CC=C[C@H](C)NC(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2N1C(=O)O.

What is the InChIKey of (2R,6S)-2,6-dimethyl-8,10-dioxo-9-phenylmethoxy-11-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,3,6,7-tetrahydropyrido[1,2-b][1,2,5]triazecine-1-carboxylic acid?

The InChIKey is VVPOWTJTMGORGQ-DLBZAZTESA-N. The full InChI is InChI=1S/C29H27F3N4O6/c1-16-7-6-8-17(2)36(29(40)41)35-14-21(27(38)33-13-20-22(31)11-19(30)12-23(20)32)25(37)26(24(35)28(39)34-16)42-15-18-9-4-3-5-10-18/h3-7,9-12,14,16-17H,8,13,15H2,1-2H3,(H,33,38)(H,34,39)(H,40,41)/t16-,17+/m0/s1.

What are the key properties of (2R,6S)-2,6-dimethyl-8,10-dioxo-9-phenylmethoxy-11-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,3,6,7-tetrahydropyrido[1,2-b][1,2,5]triazecine-1-carboxylic acid?

(2R,6S)-2,6-dimethyl-8,10-dioxo-9-phenylmethoxy-11-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,3,6,7-tetrahydropyrido[1,2-b][1,2,5]triazecine-1-carboxylic acid has a molecular weight of 584.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-2,6-dimethyl-8,10-dioxo-9-phenylmethoxy-11-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,3,6,7-tetrahydropyrido[1,2-b][1,2,5]triazecine-1-carboxylic acid is sourced from PubChem (CID 174052697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).