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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Related Compounds

9-[(2,4-difluorophenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 56868532
1-cyclopentyl-4-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one
CID 42345695
(5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 95713030
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
CID 110413016
9-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 56863029
(5R)-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 95730261
9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 56873072
(5R)-9-[(4-tert-butylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 95524921
(5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 95718054
(5S)-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 95710061
N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110620134
9-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 56870328

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).