8-[2-(3-fluoro-2-pyridinyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane

C21H32FN3O — CID 135374706

IUPAC8-[2-(3-fluoro-2-pyridinyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane
SMILESCC(C)CN1CC2(CCN(CCc3ncccc3F)CC2)OC2(CC2)C1
InChIInChI=1S/C21H32FN3O/c1-17(2)14-25-15-20(6-7-20)26-21(16-25)8-12-24(13-9-21)11-5-19-18(22)4-3-10-23-19/h3-4,10,17H,5-9,11-16H2,1-2H3
InChIKeyWTKSMZLVBFILHQ-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.12
Rot. Bonds5

About 8-[2-(3-fluoro-2-pyridinyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane

8-[2-(3-fluoro-2-pyridinyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane (PubChem CID 135374706) has the molecular formula C21H32FN3O and a molecular weight of 361.51 g/mol. Its IUPAC name is 8-[2-(3-fluoro-2-pyridinyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane.

Molecular Properties

Compound Name8-[2-(3-fluoro-2-pyridinyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane
PubChem CID135374706
Molecular FormulaC21H32FN3O
Molecular Weight361.51 g/mol
Exact Mass361.25
IUPAC Name8-[2-(3-fluoro-2-pyridinyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane
SMILESCC(C)CN1CC2(CCN(CCc3ncccc3F)CC2)OC2(CC2)C1
InChIInChI=1S/C21H32FN3O/c1-17(2)14-25-15-20(6-7-20)26-21(16-25)8-12-24(13-9-21)11-5-19-18(22)4-3-10-23-19/h3-4,10,17H,5-9,11-16H2,1-2H3
InChIKeyWTKSMZLVBFILHQ-UHFFFAOYSA-N
XLogP3.12
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-fluoro-2-pyridinyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane?
The IUPAC name of 8-[2-(3-fluoro-2-pyridinyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane (CID 135374706) is 8-[2-(3-fluoro-2-pyridinyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane.
What is the SMILES notation for 8-[2-(3-fluoro-2-pyridinyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane?
The canonical SMILES for 8-[2-(3-fluoro-2-pyridinyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane is CC(C)CN1CC2(CCN(CCc3ncccc3F)CC2)OC2(CC2)C1.
What is the InChIKey of 8-[2-(3-fluoro-2-pyridinyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane?
The InChIKey is WTKSMZLVBFILHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O/c1-17(2)14-25-15-20(6-7-20)26-21(16-25)8-12-24(13-9-21)11-5-19-18(22)4-3-10-23-19/h3-4,10,17H,5-9,11-16H2,1-2H3.
What are the key properties of 8-[2-(3-fluoro-2-pyridinyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane?
8-[2-(3-fluoro-2-pyridinyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane has a molecular weight of 361.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-fluoro-2-pyridinyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane is sourced from PubChem (CID 135374706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).