3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one

C16H12F3N3O3 — CID 136524706

IUPAC3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=C1C(n2cnc3c(oc4ccccc43)c2=O)CCN1CC(F)(F)F
InChIInChI=1S/C16H12F3N3O3/c17-16(18,19)7-21-6-5-10(14(21)23)22-8-20-12-9-3-1-2-4-11(9)25-13(12)15(22)24/h1-4,8,10H,5-7H2
InChIKeyZPOFABLAPXGVGH-UHFFFAOYSA-N
MW351.28 g/mol
LogP2.48
Rot. Bonds2

About 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one

3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 136524706) has the molecular formula C16H12F3N3O3 and a molecular weight of 351.28 g/mol. Its IUPAC name is 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID136524706
Molecular FormulaC16H12F3N3O3
Molecular Weight351.28 g/mol
Exact Mass351.08
IUPAC Name3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=C1C(n2cnc3c(oc4ccccc43)c2=O)CCN1CC(F)(F)F
InChIInChI=1S/C16H12F3N3O3/c17-16(18,19)7-21-6-5-10(14(21)23)22-8-20-12-9-3-1-2-4-11(9)25-13(12)15(22)24/h1-4,8,10H,5-7H2
InChIKeyZPOFABLAPXGVGH-UHFFFAOYSA-N
XLogP2.48
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 136524706) is 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one is O=C1C(n2cnc3c(oc4ccccc43)c2=O)CCN1CC(F)(F)F.
What is the InChIKey of 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is ZPOFABLAPXGVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3/c17-16(18,19)7-21-6-5-10(14(21)23)22-8-20-12-9-3-1-2-4-11(9)25-13(12)15(22)24/h1-4,8,10H,5-7H2.
What are the key properties of 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 351.28 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136524706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).