2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide

C22H21ClIN3O3 — CID 69369270

About 2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide

2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide (PubChem CID 69369270) has the molecular formula C22H21ClIN3O3 and a molecular weight of 537.79 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
• PubChem CID: 69369270
• Molecular Formula: C22H21ClIN3O3
• Molecular Weight: 537.79 g/mol
• Exact Mass: 537.03
• IUPAC Name: 2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
• SMILES: COc1cc(Cl)ccc1-c1nc2c(C(=O)NC3C4CCN(CC4)C3I)cccc2o1
• InChI: InChI=1S/C22H21ClIN3O3/c1-29-17-11-13(23)5-6-14(17)22-26-19-15(3-2-4-16(19)30-22)21(28)25-18-12-7-9-27(10-8-12)20(18)24/h2-6,11-12,18,20H,7-10H2,1H3,(H,25,28)
• InChIKey: SBMIAQTWDWDZOM-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.79
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide?

The IUPAC name of 2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide (CID 69369270) is 2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide.

What is the SMILES notation for 2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide?

The canonical SMILES for 2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide is COc1cc(Cl)ccc1-c1nc2c(C(=O)NC3C4CCN(CC4)C3I)cccc2o1.

What is the InChIKey of 2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide?

The InChIKey is SBMIAQTWDWDZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClIN3O3/c1-29-17-11-13(23)5-6-14(17)22-26-19-15(3-2-4-16(19)30-22)21(28)25-18-12-7-9-27(10-8-12)20(18)24/h2-6,11-12,18,20H,7-10H2,1H3,(H,25,28).

What are the key properties of 2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide?

2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 537.79 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 69369270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).