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

C21H32FN3O — CID 135374777

IUPAC12-butan-2-yl-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane
SMILESCCC(C)N1CC2(CCN(CCc3ncccc3F)CC2)OC2(CC2)C1
InChIInChI=1S/C21H32FN3O/c1-3-17(2)25-15-20(7-8-20)26-21(16-25)9-13-24(14-10-21)12-6-19-18(22)5-4-11-23-19/h4-5,11,17H,3,6-10,12-16H2,1-2H3
InChIKeyITRSFBAVTZXNGN-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.26
Rot. Bonds5

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

12-butan-2-yl-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane (PubChem CID 135374777) has the molecular formula C21H32FN3O and a molecular weight of 361.51 g/mol. Its IUPAC name is 12-butan-2-yl-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane.

Molecular Properties

Compound Name12-butan-2-yl-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane
PubChem CID135374777
Molecular FormulaC21H32FN3O
Molecular Weight361.51 g/mol
Exact Mass361.25
IUPAC Name12-butan-2-yl-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane
SMILESCCC(C)N1CC2(CCN(CCc3ncccc3F)CC2)OC2(CC2)C1
InChIInChI=1S/C21H32FN3O/c1-3-17(2)25-15-20(7-8-20)26-21(16-25)9-13-24(14-10-21)12-6-19-18(22)5-4-11-23-19/h4-5,11,17H,3,6-10,12-16H2,1-2H3
InChIKeyITRSFBAVTZXNGN-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-butan-2-yl-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane?
The IUPAC name of 12-butan-2-yl-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane (CID 135374777) is 12-butan-2-yl-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane.
What is the SMILES notation for 12-butan-2-yl-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane?
The canonical SMILES for 12-butan-2-yl-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane is CCC(C)N1CC2(CCN(CCc3ncccc3F)CC2)OC2(CC2)C1.
What is the InChIKey of 12-butan-2-yl-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane?
The InChIKey is ITRSFBAVTZXNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O/c1-3-17(2)25-15-20(7-8-20)26-21(16-25)9-13-24(14-10-21)12-6-19-18(22)5-4-11-23-19/h4-5,11,17H,3,6-10,12-16H2,1-2H3.
What are the key properties of 12-butan-2-yl-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane?
12-butan-2-yl-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane has a molecular weight of 361.51 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butan-2-yl-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane is sourced from PubChem (CID 135374777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).