7-phenyl-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]heptan-1-one

C22H22N6O2 — CID 24800681

IUPAC7-phenyl-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ncc(-c2cccc(-c3nn[nH]n3)n2)o1
InChIInChI=1S/C22H22N6O2/c29-19(14-7-2-1-4-9-16-10-5-3-6-11-16)22-23-15-20(30-22)17-12-8-13-18(24-17)21-25-27-28-26-21/h3,5-6,8,10-13,15H,1-2,4,7,9,14H2,(H,25,26,27,28)
InChIKeyDJSDSCYFHLFABO-UHFFFAOYSA-N
MW402.46 g/mol
LogP4.29
Rot. Bonds10

About 7-phenyl-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]heptan-1-one

7-phenyl-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]heptan-1-one (PubChem CID 24800681) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 7-phenyl-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]heptan-1-one.

Molecular Properties

Compound Name7-phenyl-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]heptan-1-one
PubChem CID24800681
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name7-phenyl-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ncc(-c2cccc(-c3nn[nH]n3)n2)o1
InChIInChI=1S/C22H22N6O2/c29-19(14-7-2-1-4-9-16-10-5-3-6-11-16)22-23-15-20(30-22)17-12-8-13-18(24-17)21-25-27-28-26-21/h3,5-6,8,10-13,15H,1-2,4,7,9,14H2,(H,25,26,27,28)
InChIKeyDJSDSCYFHLFABO-UHFFFAOYSA-N
XLogP4.29
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]heptan-1-one?
The IUPAC name of 7-phenyl-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]heptan-1-one (CID 24800681) is 7-phenyl-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]heptan-1-one.
What is the SMILES notation for 7-phenyl-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]heptan-1-one?
The canonical SMILES for 7-phenyl-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]heptan-1-one is O=C(CCCCCCc1ccccc1)c1ncc(-c2cccc(-c3nn[nH]n3)n2)o1.
What is the InChIKey of 7-phenyl-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]heptan-1-one?
The InChIKey is DJSDSCYFHLFABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c29-19(14-7-2-1-4-9-16-10-5-3-6-11-16)22-23-15-20(30-22)17-12-8-13-18(24-17)21-25-27-28-26-21/h3,5-6,8,10-13,15H,1-2,4,7,9,14H2,(H,25,26,27,28).
What are the key properties of 7-phenyl-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]heptan-1-one?
7-phenyl-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]heptan-1-one has a molecular weight of 402.46 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]heptan-1-one is sourced from PubChem (CID 24800681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).