6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one

C19H12F3N7O2 — CID 162722449

IUPAC6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)n3)cc21
InChIInChI=1S/C19H12F3N7O2/c20-14-6-10(18-25-26-19(31-18)15(21)22)2-4-12(14)8-29-27-16(24-28-29)9-1-3-11-7-23-17(30)13(11)5-9/h1-6,15H,7-8H2,(H,23,30)
InChIKeyIJXSXMIHCNSNBD-UHFFFAOYSA-N
MW427.35 g/mol
LogP2.76
Rot. Bonds5

About 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one

6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 162722449) has the molecular formula C19H12F3N7O2 and a molecular weight of 427.35 g/mol. Its IUPAC name is 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one
PubChem CID162722449
Molecular FormulaC19H12F3N7O2
Molecular Weight427.35 g/mol
Exact Mass427.10
IUPAC Name6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)n3)cc21
InChIInChI=1S/C19H12F3N7O2/c20-14-6-10(18-25-26-19(31-18)15(21)22)2-4-12(14)8-29-27-16(24-28-29)9-1-3-11-7-23-17(30)13(11)5-9/h1-6,15H,7-8H2,(H,23,30)
InChIKeyIJXSXMIHCNSNBD-UHFFFAOYSA-N
XLogP2.76
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one (CID 162722449) is 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)n3)cc21.
What is the InChIKey of 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is IJXSXMIHCNSNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N7O2/c20-14-6-10(18-25-26-19(31-18)15(21)22)2-4-12(14)8-29-27-16(24-28-29)9-1-3-11-7-23-17(30)13(11)5-9/h1-6,15H,7-8H2,(H,23,30).
What are the key properties of 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one?
6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 427.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 162722449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).