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

C21H18ClFN4O4 — CID 175807174

IUPAC3-[2-(1-chloro-2-oxospiro[3H-quinazoline-4,1'-cyclohexane]-5-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=C1NC2(CCCCC2)c2c(Oc3c(F)cccc3-c3noc(=O)[nH]3)cccc2N1Cl
InChIInChI=1S/C21H18ClFN4O4/c22-27-14-8-5-9-15(16(14)21(25-19(27)28)10-2-1-3-11-21)30-17-12(6-4-7-13(17)23)18-24-20(29)31-26-18/h4-9H,1-3,10-11H2,(H,25,28)(H,24,26,29)
InChIKeyKQPDKLDWBFVEBO-UHFFFAOYSA-N
MW444.85 g/mol
LogP4.80
Rot. Bonds3

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

3-[2-(1-chloro-2-oxospiro[3H-quinazoline-4,1'-cyclohexane]-5-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 175807174) has the molecular formula C21H18ClFN4O4 and a molecular weight of 444.85 g/mol. Its IUPAC name is 3-[2-(1-chloro-2-oxospiro[3H-quinazoline-4,1'-cyclohexane]-5-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-(1-chloro-2-oxospiro[3H-quinazoline-4,1'-cyclohexane]-5-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID175807174
Molecular FormulaC21H18ClFN4O4
Molecular Weight444.85 g/mol
Exact Mass444.10
IUPAC Name3-[2-(1-chloro-2-oxospiro[3H-quinazoline-4,1'-cyclohexane]-5-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=C1NC2(CCCCC2)c2c(Oc3c(F)cccc3-c3noc(=O)[nH]3)cccc2N1Cl
InChIInChI=1S/C21H18ClFN4O4/c22-27-14-8-5-9-15(16(14)21(25-19(27)28)10-2-1-3-11-21)30-17-12(6-4-7-13(17)23)18-24-20(29)31-26-18/h4-9H,1-3,10-11H2,(H,25,28)(H,24,26,29)
InChIKeyKQPDKLDWBFVEBO-UHFFFAOYSA-N
XLogP4.80
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-2-oxospiro[3H-quinazoline-4,1'-cyclohexane]-5-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-(1-chloro-2-oxospiro[3H-quinazoline-4,1'-cyclohexane]-5-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one (CID 175807174) is 3-[2-(1-chloro-2-oxospiro[3H-quinazoline-4,1'-cyclohexane]-5-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-(1-chloro-2-oxospiro[3H-quinazoline-4,1'-cyclohexane]-5-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-(1-chloro-2-oxospiro[3H-quinazoline-4,1'-cyclohexane]-5-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one is O=C1NC2(CCCCC2)c2c(Oc3c(F)cccc3-c3noc(=O)[nH]3)cccc2N1Cl.
What is the InChIKey of 3-[2-(1-chloro-2-oxospiro[3H-quinazoline-4,1'-cyclohexane]-5-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is KQPDKLDWBFVEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O4/c22-27-14-8-5-9-15(16(14)21(25-19(27)28)10-2-1-3-11-21)30-17-12(6-4-7-13(17)23)18-24-20(29)31-26-18/h4-9H,1-3,10-11H2,(H,25,28)(H,24,26,29).
What are the key properties of 3-[2-(1-chloro-2-oxospiro[3H-quinazoline-4,1'-cyclohexane]-5-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-(1-chloro-2-oxospiro[3H-quinazoline-4,1'-cyclohexane]-5-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 444.85 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-chloro-2-oxospiro[3H-quinazoline-4,1'-cyclohexane]-5-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 175807174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).