tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate

C17H18F2N4O4 — CID 164717031

IUPACtert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C17H18F2N4O4/c1-17(2,3)27-16(25)22(4)23-8-10-6-5-9(7-11(10)15(23)24)13-20-21-14(26-13)12(18)19/h5-7,12H,8H2,1-4H3
InChIKeyHGMDCEMUBVJJLM-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.41
Rot. Bonds3

About tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate

tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate (PubChem CID 164717031) has the molecular formula C17H18F2N4O4 and a molecular weight of 380.35 g/mol. Its IUPAC name is tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate
PubChem CID164717031
Molecular FormulaC17H18F2N4O4
Molecular Weight380.35 g/mol
Exact Mass380.13
IUPAC Nametert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C17H18F2N4O4/c1-17(2,3)27-16(25)22(4)23-8-10-6-5-9(7-11(10)15(23)24)13-20-21-14(26-13)12(18)19/h5-7,12H,8H2,1-4H3
InChIKeyHGMDCEMUBVJJLM-UHFFFAOYSA-N
XLogP3.41
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate 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 tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate (CID 164717031) is tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O.
What is the InChIKey of tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate?
The InChIKey is HGMDCEMUBVJJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O4/c1-17(2,3)27-16(25)22(4)23-8-10-6-5-9(7-11(10)15(23)24)13-20-21-14(26-13)12(18)19/h5-7,12H,8H2,1-4H3.
What are the key properties of tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate?
tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate has a molecular weight of 380.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 164717031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).