6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one

C23H14F3N3O2 — CID 137472651

IUPAC6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1c1ccccc1-c1cccc(F)c1
InChIInChI=1S/C23H14F3N3O2/c24-16-5-3-4-13(10-16)17-6-1-2-7-19(17)29-12-15-9-8-14(11-18(15)23(29)30)21-27-28-22(31-21)20(25)26/h1-11,20H,12H2
InChIKeyICOREPDQHGAHFU-UHFFFAOYSA-N
MW421.38 g/mol
LogP5.64
Rot. Bonds4

About 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one (PubChem CID 137472651) has the molecular formula C23H14F3N3O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one
PubChem CID137472651
Molecular FormulaC23H14F3N3O2
Molecular Weight421.38 g/mol
Exact Mass421.10
IUPAC Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1c1ccccc1-c1cccc(F)c1
InChIInChI=1S/C23H14F3N3O2/c24-16-5-3-4-13(10-16)17-6-1-2-7-19(17)29-12-15-9-8-14(11-18(15)23(29)30)21-27-28-22(31-21)20(25)26/h1-11,20H,12H2
InChIKeyICOREPDQHGAHFU-UHFFFAOYSA-N
XLogP5.64
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one (CID 137472651) is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one is O=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1c1ccccc1-c1cccc(F)c1.
What is the InChIKey of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one?
The InChIKey is ICOREPDQHGAHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O2/c24-16-5-3-4-13(10-16)17-6-1-2-7-19(17)29-12-15-9-8-14(11-18(15)23(29)30)21-27-28-22(31-21)20(25)26/h1-11,20H,12H2.
What are the key properties of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one?
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one has a molecular weight of 421.38 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 137472651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).