5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C23H31FN2O3 — CID 123537997

IUPAC5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCCC(C)(C)c1ccc(OCC2Cn3c(C(C)(F)CC)cc(=O)nc3O2)cc1C
InChIInChI=1S/C23H31FN2O3/c1-7-22(4,5)18-10-9-16(11-15(18)3)28-14-17-13-26-19(23(6,24)8-2)12-20(27)25-21(26)29-17/h9-12,17H,7-8,13-14H2,1-6H3
InChIKeyJXYPPXGMFJRNKW-UHFFFAOYSA-N
MW402.51 g/mol
LogP4.67
Rot. Bonds7

About 5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 123537997) has the molecular formula C23H31FN2O3 and a molecular weight of 402.51 g/mol. Its IUPAC name is 5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID123537997
Molecular FormulaC23H31FN2O3
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCCC(C)(C)c1ccc(OCC2Cn3c(C(C)(F)CC)cc(=O)nc3O2)cc1C
InChIInChI=1S/C23H31FN2O3/c1-7-22(4,5)18-10-9-16(11-15(18)3)28-14-17-13-26-19(23(6,24)8-2)12-20(27)25-21(26)29-17/h9-12,17H,7-8,13-14H2,1-6H3
InChIKeyJXYPPXGMFJRNKW-UHFFFAOYSA-N
XLogP4.67
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 123537997) is 5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is CCC(C)(C)c1ccc(OCC2Cn3c(C(C)(F)CC)cc(=O)nc3O2)cc1C.
What is the InChIKey of 5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is JXYPPXGMFJRNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3/c1-7-22(4,5)18-10-9-16(11-15(18)3)28-14-17-13-26-19(23(6,24)8-2)12-20(27)25-21(26)29-17/h9-12,17H,7-8,13-14H2,1-6H3.
What are the key properties of 5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 402.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorobutan-2-yl)-2-[[3-methyl-4-(2-methylbutan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 123537997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).