[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazole-4-carboxylic acid

C30H25ClFN11O8 — CID 163843793

About [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazole-4-carboxylic acid

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazole-4-carboxylic acid (PubChem CID 163843793) has the molecular formula C30H25ClFN11O8 and a molecular weight of 722.05 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazole-4-carboxylic acid
• PubChem CID: 163843793
• Molecular Formula: C30H25ClFN11O8
• Molecular Weight: 722.05 g/mol
• Exact Mass: 721.16
• IUPAC Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazole-4-carboxylic acid
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(F)cnc1Cl.Cn1nnc(-c2ccc3c(n2)OCC(=O)N3)c1C(=O)O
• InChI: InChI=1S/C19H16ClFN6O4.C11H9N5O4/c1-9(11-5-10(21)7-22-18(11)20)31-16(29)6-14-17(25-26-27(14)2)12-3-4-13-19(24-12)30-8-15(28)23-13;1-16-9(11(18)19)8(14-15-16)5-2-3-6-10(13-5)20-4-7(17)12-6/h3-5,7,9H,6,8H2,1-2H3,(H,23,28);2-3H,4H2,1H3,(H,12,17)(H,18,19)/t9-;/m1./s1
• InChIKey: OOIKJWVGPMTRGB-SBSPUUFOSA-N
• XLogP: 2.15
• TPSA: 240.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.05
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazole-4-carboxylic acid?

The IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazole-4-carboxylic acid (CID 163843793) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazole-4-carboxylic acid.

What is the SMILES notation for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazole-4-carboxylic acid?

The canonical SMILES for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazole-4-carboxylic acid is C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(F)cnc1Cl.Cn1nnc(-c2ccc3c(n2)OCC(=O)N3)c1C(=O)O.

What is the InChIKey of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazole-4-carboxylic acid?

The InChIKey is OOIKJWVGPMTRGB-SBSPUUFOSA-N. The full InChI is InChI=1S/C19H16ClFN6O4.C11H9N5O4/c1-9(11-5-10(21)7-22-18(11)20)31-16(29)6-14-17(25-26-27(14)2)12-3-4-13-19(24-12)30-8-15(28)23-13;1-16-9(11(18)19)8(14-15-16)5-2-3-6-10(13-5)20-4-7(17)12-6/h3-5,7,9H,6,8H2,1-2H3,(H,23,28);2-3H,4H2,1H3,(H,12,17)(H,18,19)/t9-;/m1./s1.

What are the key properties of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazole-4-carboxylic acid?

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazole-4-carboxylic acid has a molecular weight of 722.05 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate;3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 163843793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).