[3-(3-chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-(3-fluorophenyl)methanone

C21H19ClFNO2 — CID 156602666

IUPAC[3-(3-chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCCC2(CC(c3cccc(Cl)c3)=CO2)C1
InChIInChI=1S/C21H19ClFNO2/c22-18-6-1-4-15(10-18)17-12-21(26-13-17)8-3-9-24(14-21)20(25)16-5-2-7-19(23)11-16/h1-2,4-7,10-11,13H,3,8-9,12,14H2
InChIKeyXNKGJVYLJFCMKX-UHFFFAOYSA-N
MW371.84 g/mol
LogP4.92
Rot. Bonds2

About [3-(3-chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-(3-fluorophenyl)methanone

[3-(3-chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-(3-fluorophenyl)methanone (PubChem CID 156602666) has the molecular formula C21H19ClFNO2 and a molecular weight of 371.84 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-(3-chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-(3-fluorophenyl)methanone
PubChem CID156602666
Molecular FormulaC21H19ClFNO2
Molecular Weight371.84 g/mol
Exact Mass371.11
IUPAC Name[3-(3-chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCCC2(CC(c3cccc(Cl)c3)=CO2)C1
InChIInChI=1S/C21H19ClFNO2/c22-18-6-1-4-15(10-18)17-12-21(26-13-17)8-3-9-24(14-21)20(25)16-5-2-7-19(23)11-16/h1-2,4-7,10-11,13H,3,8-9,12,14H2
InChIKeyXNKGJVYLJFCMKX-UHFFFAOYSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [3-(3-chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-(3-fluorophenyl)methanone (CID 156602666) is [3-(3-chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [3-(3-chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [3-(3-chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCCC2(CC(c3cccc(Cl)c3)=CO2)C1.
What is the InChIKey of [3-(3-chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-(3-fluorophenyl)methanone?
The InChIKey is XNKGJVYLJFCMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO2/c22-18-6-1-4-15(10-18)17-12-21(26-13-17)8-3-9-24(14-21)20(25)16-5-2-7-19(23)11-16/h1-2,4-7,10-11,13H,3,8-9,12,14H2.
What are the key properties of [3-(3-chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-(3-fluorophenyl)methanone?
[3-(3-chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-(3-fluorophenyl)methanone has a molecular weight of 371.84 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 156602666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).