3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylphenyl)ethyl]propanamide

C23H21FN4O3 — CID 45106659

IUPAC3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylphenyl)ethyl]propanamide
SMILESCc1ccc(CCNC(=O)CCn2cnc3onc(-c4ccc(F)cc4)c3c2=O)cc1
InChIInChI=1S/C23H21FN4O3/c1-15-2-4-16(5-3-15)10-12-25-19(29)11-13-28-14-26-22-20(23(28)30)21(27-31-22)17-6-8-18(24)9-7-17/h2-9,14H,10-13H2,1H3,(H,25,29)
InChIKeyJTLFOJYXRGGQNV-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.25
Rot. Bonds7

About 3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylphenyl)ethyl]propanamide

3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylphenyl)ethyl]propanamide (PubChem CID 45106659) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylphenyl)ethyl]propanamide
PubChem CID45106659
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylphenyl)ethyl]propanamide
SMILESCc1ccc(CCNC(=O)CCn2cnc3onc(-c4ccc(F)cc4)c3c2=O)cc1
InChIInChI=1S/C23H21FN4O3/c1-15-2-4-16(5-3-15)10-12-25-19(29)11-13-28-14-26-22-20(23(28)30)21(27-31-22)17-6-8-18(24)9-7-17/h2-9,14H,10-13H2,1H3,(H,25,29)
InChIKeyJTLFOJYXRGGQNV-UHFFFAOYSA-N
XLogP3.25
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylphenyl)ethyl]propanamide?
The IUPAC name of 3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylphenyl)ethyl]propanamide (CID 45106659) is 3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylphenyl)ethyl]propanamide?
The canonical SMILES for 3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylphenyl)ethyl]propanamide is Cc1ccc(CCNC(=O)CCn2cnc3onc(-c4ccc(F)cc4)c3c2=O)cc1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylphenyl)ethyl]propanamide?
The InChIKey is JTLFOJYXRGGQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-15-2-4-16(5-3-15)10-12-25-19(29)11-13-28-14-26-22-20(23(28)30)21(27-31-22)17-6-8-18(24)9-7-17/h2-9,14H,10-13H2,1H3,(H,25,29).
What are the key properties of 3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylphenyl)ethyl]propanamide?
3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylphenyl)ethyl]propanamide has a molecular weight of 420.44 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 45106659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).