1-azatricyclo[4.2.0.02,8]octane;5-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

C25H26ClN3O3 — CID 143500939

IUPAC1-azatricyclo[4.2.0.02,8]octane;5-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
SMILESC1CC2CC3C(C1)N23.CN(Cc1cccc(O)c1)C(=O)c1cc(-c2ccc(Cl)cc2)on1
InChIInChI=1S/C18H15ClN2O3.C7H11N/c1-21(11-12-3-2-4-15(22)9-12)18(23)16-10-17(24-20-16)13-5-7-14(19)8-6-13;1-2-5-4-7-6(3-1)8(5)7/h2-10,22H,11H2,1H3;5-7H,1-4H2
InChIKeyWPLWMCXNLLYIAH-UHFFFAOYSA-N
MW451.95 g/mol
LogP4.97
Rot. Bonds4

About 1-azatricyclo[4.2.0.02,8]octane;5-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

1-azatricyclo[4.2.0.02,8]octane;5-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide (PubChem CID 143500939) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 1-azatricyclo[4.2.0.02,8]octane;5-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name1-azatricyclo[4.2.0.02,8]octane;5-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
PubChem CID143500939
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name1-azatricyclo[4.2.0.02,8]octane;5-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
SMILESC1CC2CC3C(C1)N23.CN(Cc1cccc(O)c1)C(=O)c1cc(-c2ccc(Cl)cc2)on1
InChIInChI=1S/C18H15ClN2O3.C7H11N/c1-21(11-12-3-2-4-15(22)9-12)18(23)16-10-17(24-20-16)13-5-7-14(19)8-6-13;1-2-5-4-7-6(3-1)8(5)7/h2-10,22H,11H2,1H3;5-7H,1-4H2
InChIKeyWPLWMCXNLLYIAH-UHFFFAOYSA-N
XLogP4.97
TPSA69.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-N-methyl-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 69402172
N-butyl-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 46087261
N-benzyl-5-(4-methoxyphenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 6621305
N-[[(1S)-2,2-dimethylcyclopropyl]methyl]-5-(3-hydroxyphenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 164628117
3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylbenzamide
CID 71870115
N-[(4-ethylphenyl)methyl]-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 39428449
N-(3-amino-2,2-dimethylpropyl)-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 119655530
N-[(3-hydroxyphenyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 63049252
N-[(3-chlorophenyl)methyl]-N-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 17496872
6-chloro-N-[(3-hydroxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 47298789
5-(4-chlorophenyl)-N-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 99842444
N-[(3-hydroxyphenyl)methyl]-N-methylacetamide
CID 61150384

Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[4.2.0.02,8]octane;5-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 1-azatricyclo[4.2.0.02,8]octane;5-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide (CID 143500939) is 1-azatricyclo[4.2.0.02,8]octane;5-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 1-azatricyclo[4.2.0.02,8]octane;5-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 1-azatricyclo[4.2.0.02,8]octane;5-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide is C1CC2CC3C(C1)N23.CN(Cc1cccc(O)c1)C(=O)c1cc(-c2ccc(Cl)cc2)on1.
What is the InChIKey of 1-azatricyclo[4.2.0.02,8]octane;5-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is WPLWMCXNLLYIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3.C7H11N/c1-21(11-12-3-2-4-15(22)9-12)18(23)16-10-17(24-20-16)13-5-7-14(19)8-6-13;1-2-5-4-7-6(3-1)8(5)7/h2-10,22H,11H2,1H3;5-7H,1-4H2.
What are the key properties of 1-azatricyclo[4.2.0.02,8]octane;5-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide?
1-azatricyclo[4.2.0.02,8]octane;5-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 451.95 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[4.2.0.02,8]octane;5-(4-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 143500939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).