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

C20H12ClF2N7O — CID 162722296

IUPAC2-[3-chloro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccc5cnccc5c4)n3)c(Cl)c2)o1
InChIInChI=1S/C20H12ClF2N7O/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
InChIKeyJTWITZONKFZYIW-UHFFFAOYSA-N
MW439.81 g/mol
LogP4.58
Rot. Bonds5

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

2-[3-chloro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole (PubChem CID 162722296) has the molecular formula C20H12ClF2N7O and a molecular weight of 439.81 g/mol. Its IUPAC name is 2-[3-chloro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-chloro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
PubChem CID162722296
Molecular FormulaC20H12ClF2N7O
Molecular Weight439.81 g/mol
Exact Mass439.08
IUPAC Name2-[3-chloro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccc5cnccc5c4)n3)c(Cl)c2)o1
InChIInChI=1S/C20H12ClF2N7O/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
InChIKeyJTWITZONKFZYIW-UHFFFAOYSA-N
XLogP4.58
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.81
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[3-chloro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole (CID 162722296) is 2-[3-chloro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-chloro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-chloro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole is FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccc5cnccc5c4)n3)c(Cl)c2)o1.
What is the InChIKey of 2-[3-chloro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The InChIKey is JTWITZONKFZYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2N7O/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-[3-chloro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
2-[3-chloro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole has a molecular weight of 439.81 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(5-isoquinolin-6-yltetrazol-2-yl)methyl]phenyl]-5-(difluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 162722296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).