8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane

C22H32F2N2O — CID 135332725

IUPAC8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane
SMILESCC(C)CN1CC2(CCN(CCc3cc(F)ccc3F)CC2)OC2(CC2)C1
InChIInChI=1S/C22H32F2N2O/c1-17(2)14-26-15-21(6-7-21)27-22(16-26)8-11-25(12-9-22)10-5-18-13-19(23)3-4-20(18)24/h3-4,13,17H,5-12,14-16H2,1-2H3
InChIKeyJJMDQQZJXJATQE-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.86
Rot. Bonds5

About 8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane

8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane (PubChem CID 135332725) has the molecular formula C22H32F2N2O and a molecular weight of 378.51 g/mol. Its IUPAC name is 8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane.

Molecular Properties

Compound Name8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane
PubChem CID135332725
Molecular FormulaC22H32F2N2O
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane
SMILESCC(C)CN1CC2(CCN(CCc3cc(F)ccc3F)CC2)OC2(CC2)C1
InChIInChI=1S/C22H32F2N2O/c1-17(2)14-26-15-21(6-7-21)27-22(16-26)8-11-25(12-9-22)10-5-18-13-19(23)3-4-20(18)24/h3-4,13,17H,5-12,14-16H2,1-2H3
InChIKeyJJMDQQZJXJATQE-UHFFFAOYSA-N
XLogP3.86
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane with MolForge

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Related Compounds

US10421750, Example 11
CID 129053751
US10689398, Example 16
CID 129053823
US10689398, Example 87
CID 129053830
US10689398, Example 80
CID 129069870
US10689398, Example 81
CID 129069871
US11649248, Example 112
CID 135332711
US10927128, Example 109
CID 135332747
US10927128, Example 111
CID 135374640
US11649248, Example 110
CID 135374680
US10927128, Example 113
CID 135374925
US10927128, Example 112
CID 140942842
US10927128, Example 110
CID 140942846

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane?
The IUPAC name of 8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane (CID 135332725) is 8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane.
What is the SMILES notation for 8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane?
The canonical SMILES for 8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane is CC(C)CN1CC2(CCN(CCc3cc(F)ccc3F)CC2)OC2(CC2)C1.
What is the InChIKey of 8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane?
The InChIKey is JJMDQQZJXJATQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N2O/c1-17(2)14-26-15-21(6-7-21)27-22(16-26)8-11-25(12-9-22)10-5-18-13-19(23)3-4-20(18)24/h3-4,13,17H,5-12,14-16H2,1-2H3.
What are the key properties of 8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane?
8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane has a molecular weight of 378.51 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2,5-difluorophenyl)ethyl]-12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane is sourced from PubChem (CID 135332725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).