3-butyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione

C21H19FN4O3 — CID 53100993

IUPAC3-butyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
SMILESCCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(F)cc3)no2)c1=O
InChIInChI=1S/C21H19FN4O3/c1-2-3-12-25-20(27)16-6-4-5-7-17(16)26(21(25)28)13-18-23-19(24-29-18)14-8-10-15(22)11-9-14/h4-11H,2-3,12-13H2,1H3
InChIKeyLZMWBTOPRGKJEJ-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.20
Rot. Bonds6

About 3-butyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione

3-butyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (PubChem CID 53100993) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-butyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-butyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
PubChem CID53100993
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name3-butyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
SMILESCCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(F)cc3)no2)c1=O
InChIInChI=1S/C21H19FN4O3/c1-2-3-12-25-20(27)16-6-4-5-7-17(16)26(21(25)28)13-18-23-19(24-29-18)14-8-10-15(22)11-9-14/h4-11H,2-3,12-13H2,1H3
InChIKeyLZMWBTOPRGKJEJ-UHFFFAOYSA-N
XLogP3.20
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The IUPAC name of 3-butyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (CID 53100993) is 3-butyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-butyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-butyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is CCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(F)cc3)no2)c1=O.
What is the InChIKey of 3-butyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The InChIKey is LZMWBTOPRGKJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-2-3-12-25-20(27)16-6-4-5-7-17(16)26(21(25)28)13-18-23-19(24-29-18)14-8-10-15(22)11-9-14/h4-11H,2-3,12-13H2,1H3.
What are the key properties of 3-butyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
3-butyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione has a molecular weight of 394.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 53100993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).