[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone

C18H18FN3O2 — CID 98366892

IUPAC[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone
SMILESCC(C)/N=c1\ccccn1C(=O)[C@@H]1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C18H18FN3O2/c1-12(2)20-17-8-3-4-9-22(17)18(23)16-11-15(21-24-16)13-6-5-7-14(19)10-13/h3-10,12,16H,11H2,1-2H3/b20-17+/t16-/m0/s1
InChIKeyOELIYGNZOJECPN-TXCMAPRMSA-N
MW327.36 g/mol
LogP2.77
Rot. Bonds3

About [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone

[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone (PubChem CID 98366892) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone.

Molecular Properties

Compound Name[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone
PubChem CID98366892
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone
SMILESCC(C)/N=c1\ccccn1C(=O)[C@@H]1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C18H18FN3O2/c1-12(2)20-17-8-3-4-9-22(17)18(23)16-11-15(21-24-16)13-6-5-7-14(19)10-13/h3-10,12,16H,11H2,1-2H3/b20-17+/t16-/m0/s1
InChIKeyOELIYGNZOJECPN-TXCMAPRMSA-N
XLogP2.77
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone?
The IUPAC name of [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone (CID 98366892) is [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone.
What is the SMILES notation for [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone?
The canonical SMILES for [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone is CC(C)/N=c1\ccccn1C(=O)[C@@H]1CC(c2cccc(F)c2)=NO1.
What is the InChIKey of [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone?
The InChIKey is OELIYGNZOJECPN-TXCMAPRMSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-12(2)20-17-8-3-4-9-22(17)18(23)16-11-15(21-24-16)13-6-5-7-14(19)10-13/h3-10,12,16H,11H2,1-2H3/b20-17+/t16-/m0/s1.
What are the key properties of [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone?
[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone has a molecular weight of 327.36 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone is sourced from PubChem (CID 98366892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).