3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride

C23H28ClFN2O3 — CID 3077293

IUPAC3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
SMILESCC1(O)N(Cc2ccccc2)C(=O)OC12CCN(CCc1ccc(F)cc1)CC2.Cl
InChIInChI=1S/C23H27FN2O3.ClH/c1-22(28)23(29-21(27)26(22)17-19-5-3-2-4-6-19)12-15-25(16-13-23)14-11-18-7-9-20(24)10-8-18;/h2-10,28H,11-17H2,1H3;1H
InChIKeyNGKYWHICGHRNGG-UHFFFAOYSA-N
MW434.94 g/mol
LogP3.99
Rot. Bonds5

About 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride

3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride (PubChem CID 3077293) has the molecular formula C23H28ClFN2O3 and a molecular weight of 434.94 g/mol. Its IUPAC name is 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride.

Molecular Properties

Compound Name3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
PubChem CID3077293
Molecular FormulaC23H28ClFN2O3
Molecular Weight434.94 g/mol
Exact Mass434.18
IUPAC Name3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
SMILESCC1(O)N(Cc2ccccc2)C(=O)OC12CCN(CCc1ccc(F)cc1)CC2.Cl
InChIInChI=1S/C23H27FN2O3.ClH/c1-22(28)23(29-21(27)26(22)17-19-5-3-2-4-6-19)12-15-25(16-13-23)14-11-18-7-9-20(24)10-8-18;/h2-10,28H,11-17H2,1H3;1H
InChIKeyNGKYWHICGHRNGG-UHFFFAOYSA-N
XLogP3.99
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Hydroxy-4,5,5-trimethyl-3-(1-phenylethyl)-1,3-oxazolidin-2-one
CID 3438279
3-Benzyl-4-hydroxy-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 3872332
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(2-(4-fluorophenyl)ethyl)-4-methylene-3-(phenylmethyl)-
CID 3077238
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(4,4-bis(4-fluorophenyl)butyl)-3-decyl-4-hydroxy-4-methyl-, monohydrochloride
CID 3077241
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(4,4-bis(4-fluorophenyl)butyl)-3-butyl-4-hydroxy-4-methyl-, monohydrochloride
CID 3077286
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 4-hydroxy-3,4-dimethyl-8-(2-phenylethyl)-
CID 3077292
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(2-(4-fluorophenyl)ethyl)-4-hydroxy-3,4-dimethyl-
CID 3077295
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-cyclohexyl-8-(2-(4-fluorophenyl)ethyl)-4-hydroxy-4-methyl-
CID 3077296
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-(1,1-dimethylethyl)-8-(2-(4-fluorophenyl)ethyl)-4-hydroxy-4-methyl-, monohydrochloride
CID 3077297
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(4,4-bis(4-fluorophenyl)butyl)-4-hydroxy-3,4-dimethyl-, monohydrochloride
CID 3077299
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(4,4-bis(4-fluorophenyl)butyl)-4-hydroxy-4-methyl-3-(phenylmethyl)-, monohydrochloride
CID 3077301
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(2-(4-fluorophenyl)ethyl)-4-hydroxy-4-methyl-3-(1-methylethyl)-
CID 3077303

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
The IUPAC name of 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride (CID 3077293) is 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride.
What is the SMILES notation for 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
The canonical SMILES for 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride is CC1(O)N(Cc2ccccc2)C(=O)OC12CCN(CCc1ccc(F)cc1)CC2.Cl.
What is the InChIKey of 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
The InChIKey is NGKYWHICGHRNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3.ClH/c1-22(28)23(29-21(27)26(22)17-19-5-3-2-4-6-19)12-15-25(16-13-23)14-11-18-7-9-20(24)10-8-18;/h2-10,28H,11-17H2,1H3;1H.
What are the key properties of 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride has a molecular weight of 434.94 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride is sourced from PubChem (CID 3077293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).