7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid

C41H51F2N5O5 — CID 159838650

IUPAC7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid
SMILESCC(C)(CN)c1coc(-c2ccc(F)cc2)n1.[C-]#[N+]CCC(C)(C)C(=O)CCC(C)(C)c1coc(-c2ccc(F)cc2)n1.[C-]#[N+]CCC(C)(C)C(=O)O
InChIInChI=1S/C21H25FN2O2.C13H15FN2O.C7H11NO2/c1-20(2,11-10-18(25)21(3,4)12-13-23-5)17-14-26-19(24-17)15-6-8-16(22)9-7-15;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-7(2,6(9)10)4-5-8-3/h6-9,14H,10-13H2,1-4H3;3-7H,8,15H2,1-2H3;4-5H2,1-2H3,(H,9,10)
InChIKeyNOKBPSZVPSKYNS-UHFFFAOYSA-N
MW731.89 g/mol
LogP9.57
Rot. Bonds14

About 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid

7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid (PubChem CID 159838650) has the molecular formula C41H51F2N5O5 and a molecular weight of 731.89 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid
PubChem CID159838650
Molecular FormulaC41H51F2N5O5
Molecular Weight731.89 g/mol
Exact Mass731.39
IUPAC Name7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid
SMILESCC(C)(CN)c1coc(-c2ccc(F)cc2)n1.[C-]#[N+]CCC(C)(C)C(=O)CCC(C)(C)c1coc(-c2ccc(F)cc2)n1.[C-]#[N+]CCC(C)(C)C(=O)O
InChIInChI=1S/C21H25FN2O2.C13H15FN2O.C7H11NO2/c1-20(2,11-10-18(25)21(3,4)12-13-23-5)17-14-26-19(24-17)15-6-8-16(22)9-7-15;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-7(2,6(9)10)4-5-8-3/h6-9,14H,10-13H2,1-4H3;3-7H,8,15H2,1-2H3;4-5H2,1-2H3,(H,9,10)
InChIKeyNOKBPSZVPSKYNS-UHFFFAOYSA-N
XLogP9.57
TPSA141.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.89
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid?
The IUPAC name of 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid (CID 159838650) is 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid.
What is the SMILES notation for 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid?
The canonical SMILES for 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid is CC(C)(CN)c1coc(-c2ccc(F)cc2)n1.[C-]#[N+]CCC(C)(C)C(=O)CCC(C)(C)c1coc(-c2ccc(F)cc2)n1.[C-]#[N+]CCC(C)(C)C(=O)O.
What is the InChIKey of 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid?
The InChIKey is NOKBPSZVPSKYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2.C13H15FN2O.C7H11NO2/c1-20(2,11-10-18(25)21(3,4)12-13-23-5)17-14-26-19(24-17)15-6-8-16(22)9-7-15;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-7(2,6(9)10)4-5-8-3/h6-9,14H,10-13H2,1-4H3;3-7H,8,15H2,1-2H3;4-5H2,1-2H3,(H,9,10).
What are the key properties of 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid?
7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid has a molecular weight of 731.89 g/mol, XLogP of 9.57, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-3,3,7-trimethyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyano-2,2-dimethylbutanoic acid is sourced from PubChem (CID 159838650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).