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

C37H43F2N5O5 — CID 159114169

IUPAC7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-7-methyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyanobutanoic acid
SMILESCC(C)(CN)c1coc(-c2ccc(F)cc2)n1.[C-]#[N+]CCCC(=O)CCC(C)(C)c1coc(-c2ccc(F)cc2)n1.[C-]#[N+]CCCC(=O)O
InChIInChI=1S/C19H21FN2O2.C13H15FN2O.C5H7NO2/c1-19(2,11-10-16(23)5-4-12-21-3)17-13-24-18(22-17)14-6-8-15(20)9-7-14;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-6-4-2-3-5(7)8/h6-9,13H,4-5,10-12H2,1-2H3;3-7H,8,15H2,1-2H3;2-4H2,(H,7,8)
InChIKeyKEWIFTMNIDGINW-UHFFFAOYSA-N
MW675.78 g/mol
LogP8.29
Rot. Bonds14

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

7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-7-methyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyanobutanoic acid (PubChem CID 159114169) has the molecular formula C37H43F2N5O5 and a molecular weight of 675.78 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-7-methyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyanobutanoic acid.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-7-methyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyanobutanoic acid
PubChem CID159114169
Molecular FormulaC37H43F2N5O5
Molecular Weight675.78 g/mol
Exact Mass675.32
IUPAC Name7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-7-methyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyanobutanoic acid
SMILESCC(C)(CN)c1coc(-c2ccc(F)cc2)n1.[C-]#[N+]CCCC(=O)CCC(C)(C)c1coc(-c2ccc(F)cc2)n1.[C-]#[N+]CCCC(=O)O
InChIInChI=1S/C19H21FN2O2.C13H15FN2O.C5H7NO2/c1-19(2,11-10-16(23)5-4-12-21-3)17-13-24-18(22-17)14-6-8-15(20)9-7-14;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-6-4-2-3-5(7)8/h6-9,13H,4-5,10-12H2,1-2H3;3-7H,8,15H2,1-2H3;2-4H2,(H,7,8)
InChIKeyKEWIFTMNIDGINW-UHFFFAOYSA-N
XLogP8.29
TPSA141.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.78
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-7-methyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyanobutanoic acid?
The IUPAC name of 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-7-methyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyanobutanoic acid (CID 159114169) is 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-7-methyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyanobutanoic acid.
What is the SMILES notation for 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-7-methyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyanobutanoic acid?
The canonical SMILES for 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-7-methyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyanobutanoic acid is CC(C)(CN)c1coc(-c2ccc(F)cc2)n1.[C-]#[N+]CCCC(=O)CCC(C)(C)c1coc(-c2ccc(F)cc2)n1.[C-]#[N+]CCCC(=O)O.
What is the InChIKey of 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-7-methyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyanobutanoic acid?
The InChIKey is KEWIFTMNIDGINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2.C13H15FN2O.C5H7NO2/c1-19(2,11-10-16(23)5-4-12-21-3)17-13-24-18(22-17)14-6-8-15(20)9-7-14;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-6-4-2-3-5(7)8/h6-9,13H,4-5,10-12H2,1-2H3;3-7H,8,15H2,1-2H3;2-4H2,(H,7,8).
What are the key properties of 7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-7-methyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyanobutanoic acid?
7-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-isocyano-7-methyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyanobutanoic acid has a molecular weight of 675.78 g/mol, XLogP of 8.29, 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-7-methyloctan-4-one;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-isocyanobutanoic acid is sourced from PubChem (CID 159114169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).