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

C25H17F2N3O3 — CID 137472428

IUPAC6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1c1ccccc1-c1ccc2c(c1)OCC2
InChIInChI=1S/C25H17F2N3O3/c26-22(27)24-29-28-23(33-24)16-7-8-17-13-30(25(31)19(17)11-16)20-4-2-1-3-18(20)15-6-5-14-9-10-32-21(14)12-15/h1-8,11-12,22H,9-10,13H2
InChIKeyZXDRJLPXJVAYRH-UHFFFAOYSA-N
MW445.43 g/mol
LogP5.44
Rot. Bonds4

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

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-3H-isoindol-1-one (PubChem CID 137472428) has the molecular formula C25H17F2N3O3 and a molecular weight of 445.43 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-3H-isoindol-1-one
PubChem CID137472428
Molecular FormulaC25H17F2N3O3
Molecular Weight445.43 g/mol
Exact Mass445.12
IUPAC Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1c1ccccc1-c1ccc2c(c1)OCC2
InChIInChI=1S/C25H17F2N3O3/c26-22(27)24-29-28-23(33-24)16-7-8-17-13-30(25(31)19(17)11-16)20-4-2-1-3-18(20)15-6-5-14-9-10-32-21(14)12-15/h1-8,11-12,22H,9-10,13H2
InChIKeyZXDRJLPXJVAYRH-UHFFFAOYSA-N
XLogP5.44
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-3H-isoindol-1-one (CID 137472428) is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-3H-isoindol-1-one is O=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1c1ccccc1-c1ccc2c(c1)OCC2.
What is the InChIKey of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is ZXDRJLPXJVAYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N3O3/c26-22(27)24-29-28-23(33-24)16-7-8-17-13-30(25(31)19(17)11-16)20-4-2-1-3-18(20)15-6-5-14-9-10-32-21(14)12-15/h1-8,11-12,22H,9-10,13H2.
What are the key properties of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-3H-isoindol-1-one?
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 445.43 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 137472428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).