1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one

C21H18F2N2O3 — CID 45182291

IUPAC1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one
SMILESCC(Oc1ccccc1)C(=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C21H18F2N2O3/c1-13(27-15-5-3-2-4-6-15)21(26)25-10-9-19-16(12-25)20(24-28-19)14-7-8-17(22)18(23)11-14/h2-8,11,13H,9-10,12H2,1H3
InChIKeyGBJUEUMHOSYCFV-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.97
Rot. Bonds4

About 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one

1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one (PubChem CID 45182291) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one
PubChem CID45182291
Molecular FormulaC21H18F2N2O3
Molecular Weight384.38 g/mol
Exact Mass384.13
IUPAC Name1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one
SMILESCC(Oc1ccccc1)C(=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C21H18F2N2O3/c1-13(27-15-5-3-2-4-6-15)21(26)25-10-9-19-16(12-25)20(24-28-19)14-7-8-17(22)18(23)11-14/h2-8,11,13H,9-10,12H2,1H3
InChIKeyGBJUEUMHOSYCFV-UHFFFAOYSA-N
XLogP3.97
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one?
The IUPAC name of 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one (CID 45182291) is 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one?
The canonical SMILES for 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one is CC(Oc1ccccc1)C(=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1.
What is the InChIKey of 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one?
The InChIKey is GBJUEUMHOSYCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c1-13(27-15-5-3-2-4-6-15)21(26)25-10-9-19-16(12-25)20(24-28-19)14-7-8-17(22)18(23)11-14/h2-8,11,13H,9-10,12H2,1H3.
What are the key properties of 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one?
1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one has a molecular weight of 384.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 45182291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).