1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one

C27H22FN3O3 — CID 58096153

IUPAC1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one
SMILESCc1ccc(-c2cc(C(=O)CCc3ncco3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C27H22FN3O3/c1-17-5-6-21(22(28)12-17)18-13-19(24-16-26(34-31-24)23-4-2-3-9-29-23)15-20(14-18)25(32)7-8-27-30-10-11-33-27/h2-6,9-15,26H,7-8,16H2,1H3
InChIKeyDKUJNIVOEKXGIN-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.87
Rot. Bonds7

About 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one

1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one (PubChem CID 58096153) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one
PubChem CID58096153
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one
SMILESCc1ccc(-c2cc(C(=O)CCc3ncco3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C27H22FN3O3/c1-17-5-6-21(22(28)12-17)18-13-19(24-16-26(34-31-24)23-4-2-3-9-29-23)15-20(14-18)25(32)7-8-27-30-10-11-33-27/h2-6,9-15,26H,7-8,16H2,1H3
InChIKeyDKUJNIVOEKXGIN-UHFFFAOYSA-N
XLogP5.87
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one with MolForge

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Related Compounds

1-[5-(Pyridin-2-yl)-1,3-oxazol-2-yl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one
CID 16735158
3-(4-(Phenoxymethyl)phenyl)-1-(5-(pyridin-2-yl)oxazol-2-yl)propan-1-one
CID 16736226
3-(4-Phenylphenyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]propan-1-one
CID 16737951
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-benzylphenyl)propane
CID 16735162
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(3-hexylphenyl)heptane
CID 16735350
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(1-naphthyl)heptane
CID 16735380
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(o-tolyl)heptane
CID 16735381
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(p-tolyl)heptane
CID 16735382
7-(3-Fluorophenyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptan-1-one
CID 16735386
1-[5-(Pyridin-2-yl)-1,3-oxazol-2-yl]-7-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 16736220
Methyl 4-{7-oxo-7-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptyl}benzoate
CID 16736444
7-(Naphthalen-2-yl)-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptan-1-one
CID 16736617

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one?
The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one (CID 58096153) is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one?
The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one is Cc1ccc(-c2cc(C(=O)CCc3ncco3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one?
The InChIKey is DKUJNIVOEKXGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c1-17-5-6-21(22(28)12-17)18-13-19(24-16-26(34-31-24)23-4-2-3-9-29-23)15-20(14-18)25(32)7-8-27-30-10-11-33-27/h2-6,9-15,26H,7-8,16H2,1H3.
What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one?
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one has a molecular weight of 455.49 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1,3-oxazol-2-yl)propan-1-one is sourced from PubChem (CID 58096153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).