8-[3-[bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C25H30F2N2O3S — CID 11488388

IUPAC8-[3-[bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCSCN1CC2(CCN(CCCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O
InChIInChI=1S/C25H30F2N2O3S/c1-33-18-29-17-25(32-24(29)30)11-14-28(15-12-25)13-2-16-31-23(19-3-7-21(26)8-4-19)20-5-9-22(27)10-6-20/h3-10,23H,2,11-18H2,1H3
InChIKeyXRNFCUKHUSENQO-UHFFFAOYSA-N
MW476.59 g/mol
LogP5.07
Rot. Bonds9

About 8-[3-[bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[3-[bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 11488388) has the molecular formula C25H30F2N2O3S and a molecular weight of 476.59 g/mol. Its IUPAC name is 8-[3-[bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[3-[bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID11488388
Molecular FormulaC25H30F2N2O3S
Molecular Weight476.59 g/mol
Exact Mass476.19
IUPAC Name8-[3-[bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCSCN1CC2(CCN(CCCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O
InChIInChI=1S/C25H30F2N2O3S/c1-33-18-29-17-25(32-24(29)30)11-14-28(15-12-25)13-2-16-31-23(19-3-7-21(26)8-4-19)20-5-9-22(27)10-6-20/h3-10,23H,2,11-18H2,1H3
InChIKeyXRNFCUKHUSENQO-UHFFFAOYSA-N
XLogP5.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(R)-6-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-bicyclo[3.2.1]octane
CID 44400222
(S)-6-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-bicyclo[3.2.1]octane
CID 44400288
1-[(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 11793580
3-[Bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]octane-8-carbaldehyde
CID 44357332
1-{3-[Bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]oct-8-yl}-ethanone
CID 44357390
[4-[2-[Bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 4913166
Ethyl 4-phenyl-4-phenylmethoxypiperidine-1-carboxylate
CID 12542659
7-[2-(Benzyloxy)ethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
CID 56883731
8-[3-(Benzyloxy)propyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70787813
Ahr 14310C
CID 147961
Tert-butyl 3-(2,3-difluorophenyl)-3-methoxypyrrolidin-1-carboxylate
CID 67402769
Tert-butyl 3-(3,4-difluorophenyl)-3-methoxypyrrolidin-1-carboxylate
CID 67402962

Frequently Asked Questions

What is the IUPAC name of 8-[3-[bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[3-[bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 11488388) is 8-[3-[bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[3-[bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[3-[bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CSCN1CC2(CCN(CCCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O.
What is the InChIKey of 8-[3-[bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is XRNFCUKHUSENQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O3S/c1-33-18-29-17-25(32-24(29)30)11-14-28(15-12-25)13-2-16-31-23(19-3-7-21(26)8-4-19)20-5-9-22(27)10-6-20/h3-10,23H,2,11-18H2,1H3.
What are the key properties of 8-[3-[bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[3-[bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 476.59 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[bis(4-fluorophenyl)methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 11488388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).