1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea

C17H22FN3O2 — CID 24711962

IUPAC1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea
SMILESC=CCN(CC1CC(c2ccc(F)cc2)=NO1)C(=O)NC(C)C
InChIInChI=1S/C17H22FN3O2/c1-4-9-21(17(22)19-12(2)3)11-15-10-16(20-23-15)13-5-7-14(18)8-6-13/h4-8,12,15H,1,9-11H2,2-3H3,(H,19,22)
InChIKeyVQBFVPKXWCKTPP-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.92
Rot. Bonds6

About 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea

1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea (PubChem CID 24711962) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea
PubChem CID24711962
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea
SMILESC=CCN(CC1CC(c2ccc(F)cc2)=NO1)C(=O)NC(C)C
InChIInChI=1S/C17H22FN3O2/c1-4-9-21(17(22)19-12(2)3)11-15-10-16(20-23-15)13-5-7-14(18)8-6-13/h4-8,12,15H,1,9-11H2,2-3H3,(H,19,22)
InChIKeyVQBFVPKXWCKTPP-UHFFFAOYSA-N
XLogP2.92
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea?
The IUPAC name of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea (CID 24711962) is 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea.
What is the SMILES notation for 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea?
The canonical SMILES for 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea is C=CCN(CC1CC(c2ccc(F)cc2)=NO1)C(=O)NC(C)C.
What is the InChIKey of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea?
The InChIKey is VQBFVPKXWCKTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-4-9-21(17(22)19-12(2)3)11-15-10-16(20-23-15)13-5-7-14(18)8-6-13/h4-8,12,15H,1,9-11H2,2-3H3,(H,19,22).
What are the key properties of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea?
1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea has a molecular weight of 319.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea is sourced from PubChem (CID 24711962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).