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

C22H34FN3O — CID 135374718

IUPAC12-(2,2-dimethylpropyl)-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane
SMILESCC(C)(C)CN1CC2(CCN(CCc3ncccc3F)CC2)OC2(CC2)C1
InChIInChI=1S/C22H34FN3O/c1-20(2,3)15-26-16-21(7-8-21)27-22(17-26)9-13-25(14-10-22)12-6-19-18(23)5-4-11-24-19/h4-5,11H,6-10,12-17H2,1-3H3
InChIKeyRPDPEMIRGJKQPE-UHFFFAOYSA-N
MW375.53 g/mol
LogP3.51
Rot. Bonds4

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

12-(2,2-dimethylpropyl)-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane (PubChem CID 135374718) has the molecular formula C22H34FN3O and a molecular weight of 375.53 g/mol. Its IUPAC name is 12-(2,2-dimethylpropyl)-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane.

Molecular Properties

Compound Name12-(2,2-dimethylpropyl)-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane
PubChem CID135374718
Molecular FormulaC22H34FN3O
Molecular Weight375.53 g/mol
Exact Mass375.27
IUPAC Name12-(2,2-dimethylpropyl)-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane
SMILESCC(C)(C)CN1CC2(CCN(CCc3ncccc3F)CC2)OC2(CC2)C1
InChIInChI=1S/C22H34FN3O/c1-20(2,3)15-26-16-21(7-8-21)27-22(17-26)9-13-25(14-10-22)12-6-19-18(23)5-4-11-24-19/h4-5,11H,6-10,12-17H2,1-3H3
InChIKeyRPDPEMIRGJKQPE-UHFFFAOYSA-N
XLogP3.51
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(2,2-dimethylpropyl)-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane?
The IUPAC name of 12-(2,2-dimethylpropyl)-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane (CID 135374718) is 12-(2,2-dimethylpropyl)-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane.
What is the SMILES notation for 12-(2,2-dimethylpropyl)-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane?
The canonical SMILES for 12-(2,2-dimethylpropyl)-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane is CC(C)(C)CN1CC2(CCN(CCc3ncccc3F)CC2)OC2(CC2)C1.
What is the InChIKey of 12-(2,2-dimethylpropyl)-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane?
The InChIKey is RPDPEMIRGJKQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O/c1-20(2,3)15-26-16-21(7-8-21)27-22(17-26)9-13-25(14-10-22)12-6-19-18(23)5-4-11-24-19/h4-5,11H,6-10,12-17H2,1-3H3.
What are the key properties of 12-(2,2-dimethylpropyl)-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane?
12-(2,2-dimethylpropyl)-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane has a molecular weight of 375.53 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,2-dimethylpropyl)-8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane is sourced from PubChem (CID 135374718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).