4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane

C21H27FN4O2 — CID 131926555

IUPAC4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESFc1ccc(OCCN2CCOC3(CCN(Cc4cncnc4)CC3)C2)cc1
InChIInChI=1S/C21H27FN4O2/c22-19-1-3-20(4-2-19)27-11-9-26-10-12-28-21(16-26)5-7-25(8-6-21)15-18-13-23-17-24-14-18/h1-4,13-14,17H,5-12,15-16H2
InChIKeyNRHPZNQDJFYHBA-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.36
Rot. Bonds6

About 4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane

4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 131926555) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID131926555
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESFc1ccc(OCCN2CCOC3(CCN(Cc4cncnc4)CC3)C2)cc1
InChIInChI=1S/C21H27FN4O2/c22-19-1-3-20(4-2-19)27-11-9-26-10-12-28-21(16-26)5-7-25(8-6-21)15-18-13-23-17-24-14-18/h1-4,13-14,17H,5-12,15-16H2
InChIKeyNRHPZNQDJFYHBA-UHFFFAOYSA-N
XLogP2.36
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (CID 131926555) is 4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is Fc1ccc(OCCN2CCOC3(CCN(Cc4cncnc4)CC3)C2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is NRHPZNQDJFYHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c22-19-1-3-20(4-2-19)27-11-9-26-10-12-28-21(16-26)5-7-25(8-6-21)15-18-13-23-17-24-14-18/h1-4,13-14,17H,5-12,15-16H2.
What are the key properties of 4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 386.47 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 131926555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).