2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one

C19H15F2N3O2 — CID 137472317

IUPAC2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
SMILESCC(F)c1nnc(-c2cc(F)c3c(c2)C(=O)N(Cc2ccccc2)C3)o1
InChIInChI=1S/C19H15F2N3O2/c1-11(20)17-22-23-18(26-17)13-7-14-15(16(21)8-13)10-24(19(14)25)9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKeyFNURLSMLMWHLTH-UHFFFAOYSA-N
MW355.34 g/mol
LogP4.06
Rot. Bonds4

About 2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one

2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one (PubChem CID 137472317) has the molecular formula C19H15F2N3O2 and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
PubChem CID137472317
Molecular FormulaC19H15F2N3O2
Molecular Weight355.34 g/mol
Exact Mass355.11
IUPAC Name2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
SMILESCC(F)c1nnc(-c2cc(F)c3c(c2)C(=O)N(Cc2ccccc2)C3)o1
InChIInChI=1S/C19H15F2N3O2/c1-11(20)17-22-23-18(26-17)13-7-14-15(16(21)8-13)10-24(19(14)25)9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKeyFNURLSMLMWHLTH-UHFFFAOYSA-N
XLogP4.06
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one (CID 137472317) is 2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one is CC(F)c1nnc(-c2cc(F)c3c(c2)C(=O)N(Cc2ccccc2)C3)o1.
What is the InChIKey of 2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?
The InChIKey is FNURLSMLMWHLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O2/c1-11(20)17-22-23-18(26-17)13-7-14-15(16(21)8-13)10-24(19(14)25)9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3.
What are the key properties of 2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?
2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one has a molecular weight of 355.34 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 137472317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).