1-([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenylhexan-1-one

C18H18N2O2 — CID 127036854

IUPAC1-([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenylhexan-1-one
SMILESO=C(CCCCCc1ccccc1)c1nc2cccnc2o1
InChIInChI=1S/C18H18N2O2/c21-16(18-20-15-11-7-13-19-17(15)22-18)12-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,11,13H,2,5-6,10,12H2
InChIKeyAHASUENEBIPXPP-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.21
Rot. Bonds7

About 1-([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenylhexan-1-one

1-([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenylhexan-1-one (PubChem CID 127036854) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenylhexan-1-one.

Molecular Properties

Compound Name1-([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenylhexan-1-one
PubChem CID127036854
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenylhexan-1-one
SMILESO=C(CCCCCc1ccccc1)c1nc2cccnc2o1
InChIInChI=1S/C18H18N2O2/c21-16(18-20-15-11-7-13-19-17(15)22-18)12-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,11,13H,2,5-6,10,12H2
InChIKeyAHASUENEBIPXPP-UHFFFAOYSA-N
XLogP4.21
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenylhexan-1-one?
The IUPAC name of 1-([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenylhexan-1-one (CID 127036854) is 1-([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenylhexan-1-one.
What is the SMILES notation for 1-([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenylhexan-1-one?
The canonical SMILES for 1-([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenylhexan-1-one is O=C(CCCCCc1ccccc1)c1nc2cccnc2o1.
What is the InChIKey of 1-([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenylhexan-1-one?
The InChIKey is AHASUENEBIPXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c21-16(18-20-15-11-7-13-19-17(15)22-18)12-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,11,13H,2,5-6,10,12H2.
What are the key properties of 1-([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenylhexan-1-one?
1-([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenylhexan-1-one has a molecular weight of 294.35 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenylhexan-1-one is sourced from PubChem (CID 127036854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).