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

C22H21ClIN3O3 — CID 69369270

IUPAC2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
SMILESCOc1cc(Cl)ccc1-c1nc2c(C(=O)NC3C4CCN(CC4)C3I)cccc2o1
InChIInChI=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)
InChIKeySBMIAQTWDWDZOM-UHFFFAOYSA-N
MW537.79 g/mol
LogP4.74
Rot. Bonds4

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 Name2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
PubChem CID69369270
Molecular FormulaC22H21ClIN3O3
Molecular Weight537.79 g/mol
Exact Mass537.03
IUPAC Name2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
SMILESCOc1cc(Cl)ccc1-c1nc2c(C(=O)NC3C4CCN(CC4)C3I)cccc2o1
InChIInChI=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)
InChIKeySBMIAQTWDWDZOM-UHFFFAOYSA-N
XLogP4.74
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.79
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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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).