9-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

C20H23FN2O3 — CID 56868396

IUPAC9-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESCc1oc(-c2cccc(F)c2)nc1CN1CCC2(CCCO2)CCC1=O
InChIInChI=1S/C20H23FN2O3/c1-14-17(22-19(26-14)15-4-2-5-16(21)12-15)13-23-10-9-20(7-3-11-25-20)8-6-18(23)24/h2,4-5,12H,3,6-11,13H2,1H3
InChIKeyLGDIBWXRKPEYGD-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.85
Rot. Bonds3

About 9-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

9-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (PubChem CID 56868396) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is 9-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.

Molecular Properties

Compound Name9-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
PubChem CID56868396
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name9-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESCc1oc(-c2cccc(F)c2)nc1CN1CCC2(CCCO2)CCC1=O
InChIInChI=1S/C20H23FN2O3/c1-14-17(22-19(26-14)15-4-2-5-16(21)12-15)13-23-10-9-20(7-3-11-25-20)8-6-18(23)24/h2,4-5,12H,3,6-11,13H2,1H3
InChIKeyLGDIBWXRKPEYGD-UHFFFAOYSA-N
XLogP3.85
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The IUPAC name of 9-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (CID 56868396) is 9-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.
What is the SMILES notation for 9-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The canonical SMILES for 9-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is Cc1oc(-c2cccc(F)c2)nc1CN1CCC2(CCCO2)CCC1=O.
What is the InChIKey of 9-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The InChIKey is LGDIBWXRKPEYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-14-17(22-19(26-14)15-4-2-5-16(21)12-15)13-23-10-9-20(7-3-11-25-20)8-6-18(23)24/h2,4-5,12H,3,6-11,13H2,1H3.
What are the key properties of 9-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
9-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one has a molecular weight of 358.41 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is sourced from PubChem (CID 56868396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).