methyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate

C24H25FN2O4 — CID 58136632

IUPACmethyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate
SMILESCOC(=O)C(c1ccc(CN2N=C(c3ccc(F)cc3)OCC2=O)cc1)C1CCCC1
InChIInChI=1S/C24H25FN2O4/c1-30-24(29)22(17-4-2-3-5-17)18-8-6-16(7-9-18)14-27-21(28)15-31-23(26-27)19-10-12-20(25)13-11-19/h6-13,17,22H,2-5,14-15H2,1H3
InChIKeyLFWFUYFEGIZSMB-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.99
Rot. Bonds6

About methyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate

methyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate (PubChem CID 58136632) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is methyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate
PubChem CID58136632
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Namemethyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate
SMILESCOC(=O)C(c1ccc(CN2N=C(c3ccc(F)cc3)OCC2=O)cc1)C1CCCC1
InChIInChI=1S/C24H25FN2O4/c1-30-24(29)22(17-4-2-3-5-17)18-8-6-16(7-9-18)14-27-21(28)15-31-23(26-27)19-10-12-20(25)13-11-19/h6-13,17,22H,2-5,14-15H2,1H3
InChIKeyLFWFUYFEGIZSMB-UHFFFAOYSA-N
XLogP3.99
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate (CID 58136632) is methyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate is COC(=O)C(c1ccc(CN2N=C(c3ccc(F)cc3)OCC2=O)cc1)C1CCCC1.
What is the InChIKey of methyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate?
The InChIKey is LFWFUYFEGIZSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-30-24(29)22(17-4-2-3-5-17)18-8-6-16(7-9-18)14-27-21(28)15-31-23(26-27)19-10-12-20(25)13-11-19/h6-13,17,22H,2-5,14-15H2,1H3.
What are the key properties of methyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate?
methyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate has a molecular weight of 424.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopentyl-2-[4-[[2-(4-fluorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]acetate is sourced from PubChem (CID 58136632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).