3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one

C21H18ClFN4O3 — CID 175775038

IUPAC3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cccc(F)c2Oc2cccc3c2C2(CCCCC2)N=CN3Cl)no1
InChIInChI=1S/C21H18ClFN4O3/c22-27-12-24-21(10-2-1-3-11-21)17-15(27)8-5-9-16(17)29-18-13(6-4-7-14(18)23)19-25-20(28)30-26-19/h4-9,12H,1-3,10-11H2,(H,25,26,28)
InChIKeyUZUFVZCGWRHYHI-UHFFFAOYSA-N
MW428.85 g/mol
LogP5.12
Rot. Bonds3

About 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 175775038) has the molecular formula C21H18ClFN4O3 and a molecular weight of 428.85 g/mol. Its IUPAC name is 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID175775038
Molecular FormulaC21H18ClFN4O3
Molecular Weight428.85 g/mol
Exact Mass428.11
IUPAC Name3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cccc(F)c2Oc2cccc3c2C2(CCCCC2)N=CN3Cl)no1
InChIInChI=1S/C21H18ClFN4O3/c22-27-12-24-21(10-2-1-3-11-21)17-15(27)8-5-9-16(17)29-18-13(6-4-7-14(18)23)19-25-20(28)30-26-19/h4-9,12H,1-3,10-11H2,(H,25,26,28)
InChIKeyUZUFVZCGWRHYHI-UHFFFAOYSA-N
XLogP5.12
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.85
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one (CID 175775038) is 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2cccc(F)c2Oc2cccc3c2C2(CCCCC2)N=CN3Cl)no1.
What is the InChIKey of 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is UZUFVZCGWRHYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3/c22-27-12-24-21(10-2-1-3-11-21)17-15(27)8-5-9-16(17)29-18-13(6-4-7-14(18)23)19-25-20(28)30-26-19/h4-9,12H,1-3,10-11H2,(H,25,26,28).
What are the key properties of 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 428.85 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 175775038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).