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

C24H20ClN7O4 — CID 162494148

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-3-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate (PubChem CID 162494148) has the molecular formula C24H20ClN7O4 and a molecular weight of 505.92 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-3-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-3-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
• PubChem CID: 162494148
• Molecular Formula: C24H20ClN7O4
• Molecular Weight: 505.92 g/mol
• Exact Mass: 505.13
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-3-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc3c(n2)OC(c2ccccc2)C(=O)N3)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C24H20ClN7O4/c1-13(15-9-6-12-26-20(15)25)35-24(34)29-21-18(30-31-32(21)2)16-10-11-17-23(28-16)36-19(22(33)27-17)14-7-4-3-5-8-14/h3-13,19H,1-2H3,(H,27,33)(H,29,34)/t13-,19?/m1/s1
• InChIKey: JXFPZSWHVPFIKM-BSOCMFCZSA-N
• XLogP: 4.31
• TPSA: 133.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.92
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
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] N-[3-methyl-5-(2-oxo-3-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-3-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate (CID 162494148) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-3-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate.

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

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-3-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc3c(n2)OC(c2ccccc2)C(=O)N3)nnn1C)c1cccnc1Cl.

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

The InChIKey is JXFPZSWHVPFIKM-BSOCMFCZSA-N. The full InChI is InChI=1S/C24H20ClN7O4/c1-13(15-9-6-12-26-20(15)25)35-24(34)29-21-18(30-31-32(21)2)16-10-11-17-23(28-16)36-19(22(33)27-17)14-7-4-3-5-8-14/h3-13,19H,1-2H3,(H,27,33)(H,29,34)/t13-,19?/m1/s1.

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-3-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate has a molecular weight of 505.92 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-3-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate is sourced from PubChem (CID 162494148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).