[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone

C24H22ClFN2O4 — CID 155986963

IUPAC[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESO=C(c1cc(-c2ccccc2Cl)no1)N1CCC[C@@]2(C[C@@H](Oc3cccc(F)c3)CO2)C1
InChIInChI=1S/C24H22ClFN2O4/c25-20-8-2-1-7-19(20)21-12-22(32-27-21)23(29)28-10-4-9-24(15-28)13-18(14-30-24)31-17-6-3-5-16(26)11-17/h1-3,5-8,11-12,18H,4,9-10,13-15H2/t18-,24-/m1/s1
InChIKeyWIIBEHIVGVGXAH-HOYKHHGWSA-N
MW456.90 g/mol
LogP4.98
Rot. Bonds4

About [3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone

[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone (PubChem CID 155986963) has the molecular formula C24H22ClFN2O4 and a molecular weight of 456.90 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
PubChem CID155986963
Molecular FormulaC24H22ClFN2O4
Molecular Weight456.90 g/mol
Exact Mass456.13
IUPAC Name[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESO=C(c1cc(-c2ccccc2Cl)no1)N1CCC[C@@]2(C[C@@H](Oc3cccc(F)c3)CO2)C1
InChIInChI=1S/C24H22ClFN2O4/c25-20-8-2-1-7-19(20)21-12-22(32-27-21)23(29)28-10-4-9-24(15-28)13-18(14-30-24)31-17-6-3-5-16(26)11-17/h1-3,5-8,11-12,18H,4,9-10,13-15H2/t18-,24-/m1/s1
InChIKeyWIIBEHIVGVGXAH-HOYKHHGWSA-N
XLogP4.98
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The IUPAC name of [3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone (CID 155986963) is [3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone.
What is the SMILES notation for [3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The canonical SMILES for [3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone is O=C(c1cc(-c2ccccc2Cl)no1)N1CCC[C@@]2(C[C@@H](Oc3cccc(F)c3)CO2)C1.
What is the InChIKey of [3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The InChIKey is WIIBEHIVGVGXAH-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H22ClFN2O4/c25-20-8-2-1-7-19(20)21-12-22(32-27-21)23(29)28-10-4-9-24(15-28)13-18(14-30-24)31-17-6-3-5-16(26)11-17/h1-3,5-8,11-12,18H,4,9-10,13-15H2/t18-,24-/m1/s1.
What are the key properties of [3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone has a molecular weight of 456.90 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone is sourced from PubChem (CID 155986963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).