3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane

C40H34F2N4O5 — CID 158445320

IUPAC3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane
SMILESC1CCOC1.CCOCc1cnc2cc(C#Cc3cccc(F)c3)ccn2c1=O.O=c1c(CO)cnc2cc(C#Cc3cccc(F)c3)ccn12
InChIInChI=1S/C19H15FN2O2.C17H11FN2O2.C4H8O/c1-2-24-13-16-12-21-18-11-15(8-9-22(18)19(16)23)7-6-14-4-3-5-17(20)10-14;18-15-3-1-2-12(8-15)4-5-13-6-7-20-16(9-13)19-10-14(11-21)17(20)22;1-2-4-5-3-1/h3-5,8-12H,2,13H2,1H3;1-3,6-10,21H,11H2;1-4H2
InChIKeyHDHZAAZZBGGVFS-UHFFFAOYSA-N
MW688.73 g/mol
LogP5.29
Rot. Bonds4

About 3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane

3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane (PubChem CID 158445320) has the molecular formula C40H34F2N4O5 and a molecular weight of 688.73 g/mol. Its IUPAC name is 3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane.

Molecular Properties

Compound Name3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane
PubChem CID158445320
Molecular FormulaC40H34F2N4O5
Molecular Weight688.73 g/mol
Exact Mass688.25
IUPAC Name3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane
SMILESC1CCOC1.CCOCc1cnc2cc(C#Cc3cccc(F)c3)ccn2c1=O.O=c1c(CO)cnc2cc(C#Cc3cccc(F)c3)ccn12
InChIInChI=1S/C19H15FN2O2.C17H11FN2O2.C4H8O/c1-2-24-13-16-12-21-18-11-15(8-9-22(18)19(16)23)7-6-14-4-3-5-17(20)10-14;18-15-3-1-2-12(8-15)4-5-13-6-7-20-16(9-13)19-10-14(11-21)17(20)22;1-2-4-5-3-1/h3-5,8-12H,2,13H2,1H3;1-3,6-10,21H,11H2;1-4H2
InChIKeyHDHZAAZZBGGVFS-UHFFFAOYSA-N
XLogP5.29
TPSA107.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.73
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane?
The IUPAC name of 3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane (CID 158445320) is 3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane.
What is the SMILES notation for 3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane?
The canonical SMILES for 3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane is C1CCOC1.CCOCc1cnc2cc(C#Cc3cccc(F)c3)ccn2c1=O.O=c1c(CO)cnc2cc(C#Cc3cccc(F)c3)ccn12.
What is the InChIKey of 3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane?
The InChIKey is HDHZAAZZBGGVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2.C17H11FN2O2.C4H8O/c1-2-24-13-16-12-21-18-11-15(8-9-22(18)19(16)23)7-6-14-4-3-5-17(20)10-14;18-15-3-1-2-12(8-15)4-5-13-6-7-20-16(9-13)19-10-14(11-21)17(20)22;1-2-4-5-3-1/h3-5,8-12H,2,13H2,1H3;1-3,6-10,21H,11H2;1-4H2.
What are the key properties of 3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane?
3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane has a molecular weight of 688.73 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-8-[2-(3-fluorophenyl)ethynyl]pyrido[1,2-a]pyrimidin-4-one;8-[2-(3-fluorophenyl)ethynyl]-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;oxolane is sourced from PubChem (CID 158445320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).