8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane

C17H21FN4OS — CID 118744412

IUPAC8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESFc1cnc(N2CCCC3(CN(Cc4cccs4)CCO3)C2)nc1
InChIInChI=1S/C17H21FN4OS/c18-14-9-19-16(20-10-14)22-5-2-4-17(13-22)12-21(6-7-23-17)11-15-3-1-8-24-15/h1,3,8-10H,2,4-7,11-13H2
InChIKeyYQHPBGCSJBNRLM-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.55
Rot. Bonds3

About 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane

8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 118744412) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID118744412
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESFc1cnc(N2CCCC3(CN(Cc4cccs4)CCO3)C2)nc1
InChIInChI=1S/C17H21FN4OS/c18-14-9-19-16(20-10-14)22-5-2-4-17(13-22)12-21(6-7-23-17)11-15-3-1-8-24-15/h1,3,8-10H,2,4-7,11-13H2
InChIKeyYQHPBGCSJBNRLM-UHFFFAOYSA-N
XLogP2.55
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane (CID 118744412) is 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane is Fc1cnc(N2CCCC3(CN(Cc4cccs4)CCO3)C2)nc1.
What is the InChIKey of 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is YQHPBGCSJBNRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c18-14-9-19-16(20-10-14)22-5-2-4-17(13-22)12-21(6-7-23-17)11-15-3-1-8-24-15/h1,3,8-10H,2,4-7,11-13H2.
What are the key properties of 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane?
8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane has a molecular weight of 348.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 118744412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).