3-(4-fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one

C20H21FN4O3 — CID 45106669

IUPAC3-(4-fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one
SMILESCC1CCCCN1C(=O)CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C20H21FN4O3/c1-13-4-2-3-10-25(13)16(26)9-11-24-12-22-19-17(20(24)27)18(23-28-19)14-5-7-15(21)8-6-14/h5-8,12-13H,2-4,9-11H2,1H3
InChIKeyFXLJVNAJFWRGDS-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.98
Rot. Bonds4

About 3-(4-fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one

3-(4-fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one (PubChem CID 45106669) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one
PubChem CID45106669
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name3-(4-fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one
SMILESCC1CCCCN1C(=O)CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C20H21FN4O3/c1-13-4-2-3-10-25(13)16(26)9-11-24-12-22-19-17(20(24)27)18(23-28-19)14-5-7-15(21)8-6-14/h5-8,12-13H,2-4,9-11H2,1H3
InChIKeyFXLJVNAJFWRGDS-UHFFFAOYSA-N
XLogP2.98
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one (CID 45106669) is 3-(4-fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one is CC1CCCCN1C(=O)CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of 3-(4-fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FXLJVNAJFWRGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-13-4-2-3-10-25(13)16(26)9-11-24-12-22-19-17(20(24)27)18(23-28-19)14-5-7-15(21)8-6-14/h5-8,12-13H,2-4,9-11H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one?
3-(4-fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one has a molecular weight of 384.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 45106669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).