8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane

C17H23FN6O — CID 131657651

IUPAC8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCn1cncc1CN1CCOC2(CCCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C17H23FN6O/c1-22-13-19-9-15(22)10-23-5-6-25-17(11-23)3-2-4-24(12-17)16-20-7-14(18)8-21-16/h7-9,13H,2-6,10-12H2,1H3
InChIKeyDDEMZYLCPDQVAP-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.22
Rot. Bonds3

About 8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane

8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 131657651) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID131657651
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCn1cncc1CN1CCOC2(CCCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C17H23FN6O/c1-22-13-19-9-15(22)10-23-5-6-25-17(11-23)3-2-4-24(12-17)16-20-7-14(18)8-21-16/h7-9,13H,2-6,10-12H2,1H3
InChIKeyDDEMZYLCPDQVAP-UHFFFAOYSA-N
XLogP1.22
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of 8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane (CID 131657651) is 8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for 8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane is Cn1cncc1CN1CCOC2(CCCN(c3ncc(F)cn3)C2)C1.
What is the InChIKey of 8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is DDEMZYLCPDQVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-22-13-19-9-15(22)10-23-5-6-25-17(11-23)3-2-4-24(12-17)16-20-7-14(18)8-21-16/h7-9,13H,2-6,10-12H2,1H3.
What are the key properties of 8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane?
8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane has a molecular weight of 346.41 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 131657651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).