[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate

C21H21ClN6O4 — CID 163696486

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate (PubChem CID 163696486) has the molecular formula C21H21ClN6O4 and a molecular weight of 456.89 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate
• PubChem CID: 163696486
• Molecular Formula: C21H21ClN6O4
• Molecular Weight: 456.89 g/mol
• Exact Mass: 456.13
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OC(C)(C)C(=O)N3)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C21H21ClN6O4/c1-11(12-6-5-9-23-18(12)22)31-16(29)10-15-17(26-27-28(15)4)13-7-8-14-19(24-13)32-21(2,3)20(30)25-14/h5-9,11H,10H2,1-4H3,(H,25,30)/t11-/m1/s1
• InChIKey: AHYWMFDCWCFMQV-LLVKDONJSA-N
• XLogP: 2.88
• TPSA: 121.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.89
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate (CID 163696486) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate.

What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OC(C)(C)C(=O)N3)nnn1C)c1cccnc1Cl.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate?

The InChIKey is AHYWMFDCWCFMQV-LLVKDONJSA-N. The full InChI is InChI=1S/C21H21ClN6O4/c1-11(12-6-5-9-23-18(12)22)31-16(29)10-15-17(26-27-28(15)4)13-7-8-14-19(24-13)32-21(2,3)20(30)25-14/h5-9,11H,10H2,1-4H3,(H,25,30)/t11-/m1/s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate has a molecular weight of 456.89 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-(3,3-dimethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 163696486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).