2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole

C20H13F2N7O — CID 162722504

IUPAC2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccc5ccncc5c4)n3)cc2)o1
InChIInChI=1S/C20H13F2N7O/c21-17(22)20-26-25-19(30-20)14-3-1-12(2-4-14)11-29-27-18(24-28-29)15-6-5-13-7-8-23-10-16(13)9-15/h1-10,17H,11H2
InChIKeyMQPBBJPJFCXDPG-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.92
Rot. Bonds5

About 2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162722504) has the molecular formula C20H13F2N7O and a molecular weight of 405.37 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162722504
Molecular FormulaC20H13F2N7O
Molecular Weight405.37 g/mol
Exact Mass405.11
IUPAC Name2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccc5ccncc5c4)n3)cc2)o1
InChIInChI=1S/C20H13F2N7O/c21-17(22)20-26-25-19(30-20)14-3-1-12(2-4-14)11-29-27-18(24-28-29)15-6-5-13-7-8-23-10-16(13)9-15/h1-10,17H,11H2
InChIKeyMQPBBJPJFCXDPG-UHFFFAOYSA-N
XLogP3.92
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole (CID 162722504) is 2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole is FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccc5ccncc5c4)n3)cc2)o1.
What is the InChIKey of 2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is MQPBBJPJFCXDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N7O/c21-17(22)20-26-25-19(30-20)14-3-1-12(2-4-14)11-29-27-18(24-28-29)15-6-5-13-7-8-23-10-16(13)9-15/h1-10,17H,11H2.
What are the key properties of 2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 405.37 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162722504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).