6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine

C20H13ClF2N8O — CID 162722597

IUPAC6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine
SMILESNc1nccc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4Cl)n3)ccc12
InChIInChI=1S/C20H13ClF2N8O/c21-15-8-12(19-27-28-20(32-19)16(22)23)1-2-13(15)9-31-29-18(26-30-31)11-3-4-14-10(7-11)5-6-25-17(14)24/h1-8,16H,9H2,(H2,24,25)
InChIKeySXBLEXWXNWPUFZ-UHFFFAOYSA-N
MW454.83 g/mol
LogP4.16
Rot. Bonds5

About 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine

6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine (PubChem CID 162722597) has the molecular formula C20H13ClF2N8O and a molecular weight of 454.83 g/mol. Its IUPAC name is 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine
PubChem CID162722597
Molecular FormulaC20H13ClF2N8O
Molecular Weight454.83 g/mol
Exact Mass454.09
IUPAC Name6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine
SMILESNc1nccc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4Cl)n3)ccc12
InChIInChI=1S/C20H13ClF2N8O/c21-15-8-12(19-27-28-20(32-19)16(22)23)1-2-13(15)9-31-29-18(26-30-31)11-3-4-14-10(7-11)5-6-25-17(14)24/h1-8,16H,9H2,(H2,24,25)
InChIKeySXBLEXWXNWPUFZ-UHFFFAOYSA-N
XLogP4.16
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.83
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine?
The IUPAC name of 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine (CID 162722597) is 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine.
What is the SMILES notation for 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine?
The canonical SMILES for 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine is Nc1nccc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4Cl)n3)ccc12.
What is the InChIKey of 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine?
The InChIKey is SXBLEXWXNWPUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N8O/c21-15-8-12(19-27-28-20(32-19)16(22)23)1-2-13(15)9-31-29-18(26-30-31)11-3-4-14-10(7-11)5-6-25-17(14)24/h1-8,16H,9H2,(H2,24,25).
What are the key properties of 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine?
6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine has a molecular weight of 454.83 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]isoquinolin-1-amine is sourced from PubChem (CID 162722597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).