[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate;6-iodo-1H-pyrido[2,3-b][1,4]oxazin-2-one

C36H32BrCl2IN14O8 — CID 163913574

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate;6-iodo-1H-pyrido[2,3-b][1,4]oxazin-2-one

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate;6-iodo-1H-pyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 163913574) has the molecular formula C36H32BrCl2IN14O8 and a molecular weight of 1066.46 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate;6-iodo-1H-pyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate;6-iodo-1H-pyrido[2,3-b][1,4]oxazin-2-one
• PubChem CID: 163913574
• Molecular Formula: C36H32BrCl2IN14O8
• Molecular Weight: 1066.46 g/mol
• Exact Mass: 1064.01
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate;6-iodo-1H-pyrido[2,3-b][1,4]oxazin-2-one
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(Br)nnn1C)c1cccnc1Cl.O=C1COc2nc(I)ccc2N1
• InChI: InChI=1S/C18H16ClN7O4.C11H11BrClN5O2.C7H5IN2O2/c1-9(10-4-3-7-20-15(10)19)30-18(28)23-16-14(24-25-26(16)2)11-5-6-12-17(22-11)29-8-13(27)21-12;1-6(7-4-3-5-14-9(7)13)20-11(19)15-10-8(12)16-17-18(10)2;8-5-2-1-4-7(10-5)12-3-6(11)9-4/h3-7,9H,8H2,1-2H3,(H,21,27)(H,23,28);3-6H,1-2H3,(H,15,19);1-2H,3H2,(H,9,11)/t9-;6-;/m11./s1
• InChIKey: QUHJQOYTWGJEFQ-VIZWFHGSSA-N
• XLogP: 6.52
• TPSA: 266.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.46
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate;6-iodo-1H-pyrido[2,3-b][1,4]oxazin-2-one?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate;6-iodo-1H-pyrido[2,3-b][1,4]oxazin-2-one (CID 163913574) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate;6-iodo-1H-pyrido[2,3-b][1,4]oxazin-2-one.

What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate;6-iodo-1H-pyrido[2,3-b][1,4]oxazin-2-one?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate;6-iodo-1H-pyrido[2,3-b][1,4]oxazin-2-one is C[C@@H](OC(=O)Nc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(Br)nnn1C)c1cccnc1Cl.O=C1COc2nc(I)ccc2N1.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate;6-iodo-1H-pyrido[2,3-b][1,4]oxazin-2-one?

The InChIKey is QUHJQOYTWGJEFQ-VIZWFHGSSA-N. The full InChI is InChI=1S/C18H16ClN7O4.C11H11BrClN5O2.C7H5IN2O2/c1-9(10-4-3-7-20-15(10)19)30-18(28)23-16-14(24-25-26(16)2)11-5-6-12-17(22-11)29-8-13(27)21-12;1-6(7-4-3-5-14-9(7)13)20-11(19)15-10-8(12)16-17-18(10)2;8-5-2-1-4-7(10-5)12-3-6(11)9-4/h3-7,9H,8H2,1-2H3,(H,21,27)(H,23,28);3-6H,1-2H3,(H,15,19);1-2H,3H2,(H,9,11)/t9-;6-;/m11./s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate;6-iodo-1H-pyrido[2,3-b][1,4]oxazin-2-one?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate;6-iodo-1H-pyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 1066.46 g/mol, XLogP of 6.52, 7 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-(5-bromo-3-methyltriazol-4-yl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate;6-iodo-1H-pyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 163913574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).