7-(3-aminophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one

C21H23N3O2 — CID 16736438

IUPAC7-(3-aminophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESNc1cccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)c1
InChIInChI=1S/C21H23N3O2/c22-17-10-7-9-16(14-17)8-3-1-2-4-12-19(25)21-24-15-20(26-21)18-11-5-6-13-23-18/h5-7,9-11,13-15H,1-4,8,12,22H2
InChIKeyRUDYVULGBMMUDG-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.69
Rot. Bonds9

About 7-(3-aminophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one

7-(3-aminophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (PubChem CID 16736438) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 7-(3-aminophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name7-(3-aminophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
PubChem CID16736438
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name7-(3-aminophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESNc1cccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)c1
InChIInChI=1S/C21H23N3O2/c22-17-10-7-9-16(14-17)8-3-1-2-4-12-19(25)21-24-15-20(26-21)18-11-5-6-13-23-18/h5-7,9-11,13-15H,1-4,8,12,22H2
InChIKeyRUDYVULGBMMUDG-UHFFFAOYSA-N
XLogP4.69
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-aminophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of 7-(3-aminophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (CID 16736438) is 7-(3-aminophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.
What is the SMILES notation for 7-(3-aminophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for 7-(3-aminophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is Nc1cccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)c1.
What is the InChIKey of 7-(3-aminophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is RUDYVULGBMMUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c22-17-10-7-9-16(14-17)8-3-1-2-4-12-19(25)21-24-15-20(26-21)18-11-5-6-13-23-18/h5-7,9-11,13-15H,1-4,8,12,22H2.
What are the key properties of 7-(3-aminophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
7-(3-aminophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 349.43 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 16736438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).