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

C18H12BrF2N3O2 — CID 137472331

IUPAC2-(2-bromo-4-fluorophenyl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
SMILESCC(F)c1nnc(-c2ccc3c(c2)C(=O)N(c2ccc(F)cc2Br)C3)o1
InChIInChI=1S/C18H12BrF2N3O2/c1-9(20)16-22-23-17(26-16)10-2-3-11-8-24(18(25)13(11)6-10)15-5-4-12(21)7-14(15)19/h2-7,9H,8H2,1H3
InChIKeyMTNGFFBBLYJIIS-UHFFFAOYSA-N
MW420.21 g/mol
LogP4.83
Rot. Bonds3

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

2-(2-bromo-4-fluorophenyl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one (PubChem CID 137472331) has the molecular formula C18H12BrF2N3O2 and a molecular weight of 420.21 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenyl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenyl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
PubChem CID137472331
Molecular FormulaC18H12BrF2N3O2
Molecular Weight420.21 g/mol
Exact Mass419.01
IUPAC Name2-(2-bromo-4-fluorophenyl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
SMILESCC(F)c1nnc(-c2ccc3c(c2)C(=O)N(c2ccc(F)cc2Br)C3)o1
InChIInChI=1S/C18H12BrF2N3O2/c1-9(20)16-22-23-17(26-16)10-2-3-11-8-24(18(25)13(11)6-10)15-5-4-12(21)7-14(15)19/h2-7,9H,8H2,1H3
InChIKeyMTNGFFBBLYJIIS-UHFFFAOYSA-N
XLogP4.83
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.21
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-bromo-4-fluorophenyl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-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 2-(2-bromo-4-fluorophenyl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-(2-bromo-4-fluorophenyl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one (CID 137472331) is 2-(2-bromo-4-fluorophenyl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-bromo-4-fluorophenyl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-(2-bromo-4-fluorophenyl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one is CC(F)c1nnc(-c2ccc3c(c2)C(=O)N(c2ccc(F)cc2Br)C3)o1.
What is the InChIKey of 2-(2-bromo-4-fluorophenyl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?
The InChIKey is MTNGFFBBLYJIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF2N3O2/c1-9(20)16-22-23-17(26-16)10-2-3-11-8-24(18(25)13(11)6-10)15-5-4-12(21)7-14(15)19/h2-7,9H,8H2,1H3.
What are the key properties of 2-(2-bromo-4-fluorophenyl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?
2-(2-bromo-4-fluorophenyl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one has a molecular weight of 420.21 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenyl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 137472331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).