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

C20H11F4N7O — CID 162722104

IUPAC2-[2,5-difluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFc1cc(-c2nnc(C(F)F)o2)c(F)cc1Cn1nnc(-c2ccc3cnccc3c2)n1
InChIInChI=1S/C20H11F4N7O/c21-15-7-14(19-27-28-20(32-19)17(23)24)16(22)6-13(15)9-31-29-18(26-30-31)11-1-2-12-8-25-4-3-10(12)5-11/h1-8,17H,9H2
InChIKeyCQNSTOROIXKLQW-UHFFFAOYSA-N
MW441.35 g/mol
LogP4.20
Rot. Bonds5

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

2-[2,5-difluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole (PubChem CID 162722104) has the molecular formula C20H11F4N7O and a molecular weight of 441.35 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
PubChem CID162722104
Molecular FormulaC20H11F4N7O
Molecular Weight441.35 g/mol
Exact Mass441.10
IUPAC Name2-[2,5-difluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFc1cc(-c2nnc(C(F)F)o2)c(F)cc1Cn1nnc(-c2ccc3cnccc3c2)n1
InChIInChI=1S/C20H11F4N7O/c21-15-7-14(19-27-28-20(32-19)17(23)24)16(22)6-13(15)9-31-29-18(26-30-31)11-1-2-12-8-25-4-3-10(12)5-11/h1-8,17H,9H2
InChIKeyCQNSTOROIXKLQW-UHFFFAOYSA-N
XLogP4.20
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2,5-difluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole (CID 162722104) is 2-[2,5-difluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2,5-difluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2,5-difluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole is Fc1cc(-c2nnc(C(F)F)o2)c(F)cc1Cn1nnc(-c2ccc3cnccc3c2)n1.
What is the InChIKey of 2-[2,5-difluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The InChIKey is CQNSTOROIXKLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F4N7O/c21-15-7-14(19-27-28-20(32-19)17(23)24)16(22)6-13(15)9-31-29-18(26-30-31)11-1-2-12-8-25-4-3-10(12)5-11/h1-8,17H,9H2.
What are the key properties of 2-[2,5-difluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
2-[2,5-difluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole has a molecular weight of 441.35 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 162722104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).