3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane

C21H26FN3O3S — CID 155902760

IUPAC3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)COCCN(Cc1cccnc1)C2
InChIInChI=1S/C21H26FN3O3S/c22-19-3-5-20(6-4-19)29(26,27)25-10-7-21(8-11-25)16-24(12-13-28-17-21)15-18-2-1-9-23-14-18/h1-6,9,14H,7-8,10-13,15-17H2
InChIKeyGMNNCUANSMGCHF-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.52
Rot. Bonds4

About 3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane

3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane (PubChem CID 155902760) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane
PubChem CID155902760
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)COCCN(Cc1cccnc1)C2
InChIInChI=1S/C21H26FN3O3S/c22-19-3-5-20(6-4-19)29(26,27)25-10-7-21(8-11-25)16-24(12-13-28-17-21)15-18-2-1-9-23-14-18/h1-6,9,14H,7-8,10-13,15-17H2
InChIKeyGMNNCUANSMGCHF-UHFFFAOYSA-N
XLogP2.52
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171694675
3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155857687
(4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694300
(6R)-11-ethyl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97372880
1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone
CID 97399423
3-pyrazin-2-yl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171692634
3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399465
2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 171692772
2-(dimethylamino)-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
CID 155857561
2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171689920
2-(furan-2-ylmethyl)-10-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696094
8-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131650651

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane (CID 155902760) is 3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane is O=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)COCCN(Cc1cccnc1)C2.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane?
The InChIKey is GMNNCUANSMGCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c22-19-3-5-20(6-4-19)29(26,27)25-10-7-21(8-11-25)16-24(12-13-28-17-21)15-18-2-1-9-23-14-18/h1-6,9,14H,7-8,10-13,15-17H2.
What are the key properties of 3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane?
3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane has a molecular weight of 419.52 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane is sourced from PubChem (CID 155902760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).