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

C19H23FN4O — CID 118743013

IUPAC4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESFc1cnc(N2CCCC3(CN(Cc4ccccc4)CCO3)C2)nc1
InChIInChI=1S/C19H23FN4O/c20-17-11-21-18(22-12-17)24-8-4-7-19(15-24)14-23(9-10-25-19)13-16-5-2-1-3-6-16/h1-3,5-6,11-12H,4,7-10,13-15H2
InChIKeyJPKVNXLTZCTLHD-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.49
Rot. Bonds3

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

4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 118743013) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID118743013
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESFc1cnc(N2CCCC3(CN(Cc4ccccc4)CCO3)C2)nc1
InChIInChI=1S/C19H23FN4O/c20-17-11-21-18(22-12-17)24-8-4-7-19(15-24)14-23(9-10-25-19)13-16-5-2-1-3-6-16/h1-3,5-6,11-12H,4,7-10,13-15H2
InChIKeyJPKVNXLTZCTLHD-UHFFFAOYSA-N
XLogP2.49
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane (CID 118743013) is 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane is Fc1cnc(N2CCCC3(CN(Cc4ccccc4)CCO3)C2)nc1.
What is the InChIKey of 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is JPKVNXLTZCTLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O/c20-17-11-21-18(22-12-17)24-8-4-7-19(15-24)14-23(9-10-25-19)13-16-5-2-1-3-6-16/h1-3,5-6,11-12H,4,7-10,13-15H2.
What are the key properties of 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane has a molecular weight of 342.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 118743013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).