4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one

C20H23F3N4O3 — CID 126950630

IUPAC4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one
SMILESO=C1COCCN1CCN1CCCC1c1nc2ccccc2c(=O)n1CC(F)(F)F
InChIInChI=1S/C20H23F3N4O3/c21-20(22,23)13-27-18(24-15-5-2-1-4-14(15)19(27)29)16-6-3-7-25(16)8-9-26-10-11-30-12-17(26)28/h1-2,4-5,16H,3,6-13H2
InChIKeyBSWMLJZUZNCCJG-UHFFFAOYSA-N
MW424.42 g/mol
LogP1.95
Rot. Bonds5

About 4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one

4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one (PubChem CID 126950630) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is 4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one.

Molecular Properties

Compound Name4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one
PubChem CID126950630
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one
SMILESO=C1COCCN1CCN1CCCC1c1nc2ccccc2c(=O)n1CC(F)(F)F
InChIInChI=1S/C20H23F3N4O3/c21-20(22,23)13-27-18(24-15-5-2-1-4-14(15)19(27)29)16-6-3-7-25(16)8-9-26-10-11-30-12-17(26)28/h1-2,4-5,16H,3,6-13H2
InChIKeyBSWMLJZUZNCCJG-UHFFFAOYSA-N
XLogP1.95
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one?
The IUPAC name of 4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one (CID 126950630) is 4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one.
What is the SMILES notation for 4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one?
The canonical SMILES for 4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one is O=C1COCCN1CCN1CCCC1c1nc2ccccc2c(=O)n1CC(F)(F)F.
What is the InChIKey of 4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one?
The InChIKey is BSWMLJZUZNCCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c21-20(22,23)13-27-18(24-15-5-2-1-4-14(15)19(27)29)16-6-3-7-25(16)8-9-26-10-11-30-12-17(26)28/h1-2,4-5,16H,3,6-13H2.
What are the key properties of 4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one?
4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one has a molecular weight of 424.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one is sourced from PubChem (CID 126950630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).