2-(difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole

C20H12F3N7O — CID 162722075

IUPAC2-(difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole
SMILESFc1cc(-c2nnc(C(F)F)o2)ccc1Cn1nnc(-c2ccc3cnccc3c2)n1
InChIInChI=1S/C20H12F3N7O/c21-16-8-13(19-26-27-20(31-19)17(22)23)2-4-15(16)10-30-28-18(25-29-30)12-1-3-14-9-24-6-5-11(14)7-12/h1-9,17H,10H2
InChIKeyDAIKGQRCIFYEGE-UHFFFAOYSA-N
MW423.36 g/mol
LogP4.06
Rot. Bonds5

About 2-(difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162722075) has the molecular formula C20H12F3N7O and a molecular weight of 423.36 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162722075
Molecular FormulaC20H12F3N7O
Molecular Weight423.36 g/mol
Exact Mass423.11
IUPAC Name2-(difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole
SMILESFc1cc(-c2nnc(C(F)F)o2)ccc1Cn1nnc(-c2ccc3cnccc3c2)n1
InChIInChI=1S/C20H12F3N7O/c21-16-8-13(19-26-27-20(31-19)17(22)23)2-4-15(16)10-30-28-18(25-29-30)12-1-3-14-9-24-6-5-11(14)7-12/h1-9,17H,10H2
InChIKeyDAIKGQRCIFYEGE-UHFFFAOYSA-N
XLogP4.06
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole (CID 162722075) is 2-(difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole is Fc1cc(-c2nnc(C(F)F)o2)ccc1Cn1nnc(-c2ccc3cnccc3c2)n1.
What is the InChIKey of 2-(difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is DAIKGQRCIFYEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N7O/c21-16-8-13(19-26-27-20(31-19)17(22)23)2-4-15(16)10-30-28-18(25-29-30)12-1-3-14-9-24-6-5-11(14)7-12/h1-9,17H,10H2.
What are the key properties of 2-(difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 423.36 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[3-fluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162722075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).