3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C22H22F2N2O3 — CID 66901855

IUPAC3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2)C(=O)O3)c(F)c1F
InChIInChI=1S/C22H22F2N2O3/c1-15-7-8-17(19(24)18(15)23)20(27)25-11-9-22(10-12-25)14-26(21(28)29-22)13-16-5-3-2-4-6-16/h2-8H,9-14H2,1H3
InChIKeyPUEKVPSBQMHTOT-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.90
Rot. Bonds3

About 3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66901855) has the molecular formula C22H22F2N2O3 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID66901855
Molecular FormulaC22H22F2N2O3
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2)C(=O)O3)c(F)c1F
InChIInChI=1S/C22H22F2N2O3/c1-15-7-8-17(19(24)18(15)23)20(27)25-11-9-22(10-12-25)14-26(21(28)29-22)13-16-5-3-2-4-6-16/h2-8H,9-14H2,1H3
InChIKeyPUEKVPSBQMHTOT-UHFFFAOYSA-N
XLogP3.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-(2,3-difluoro-4-methylbenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70776815
(5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124977860
8-(2,3-dimethylbenzoyl)-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66902227
8-(2-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70717698
(5R)-3-[(4-fluorophenyl)methyl]-7-(2-phenylbenzoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 129459136
(5R)-3-benzyl-9-[2-(morpholin-4-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 129456932
(5R)-3-benzyl-7-(2,2-diphenylacetyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125003734
8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 87197721
8-(2,6-dichlorobenzoyl)-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11992888
3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901945
(5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124961420
tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 158570326

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66901855) is 3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2)C(=O)O3)c(F)c1F.
What is the InChIKey of 3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is PUEKVPSBQMHTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O3/c1-15-7-8-17(19(24)18(15)23)20(27)25-11-9-22(10-12-25)14-26(21(28)29-22)13-16-5-3-2-4-6-16/h2-8H,9-14H2,1H3.
What are the key properties of 3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 400.43 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66901855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).