7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one

C21H17F2N7O2 — CID 162722353

IUPAC7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)cc2C1=O
InChIInChI=1S/C21H17F2N7O2/c1-29-9-8-13-6-7-15(10-16(13)21(29)31)18-24-28-30(27-18)11-12-2-4-14(5-3-12)19-25-26-20(32-19)17(22)23/h2-7,10,17H,8-9,11H2,1H3
InChIKeyFNRQQTVBQMGCLC-UHFFFAOYSA-N
MW437.41 g/mol
LogP3.00
Rot. Bonds5

About 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one

7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 162722353) has the molecular formula C21H17F2N7O2 and a molecular weight of 437.41 g/mol. Its IUPAC name is 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID162722353
Molecular FormulaC21H17F2N7O2
Molecular Weight437.41 g/mol
Exact Mass437.14
IUPAC Name7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)cc2C1=O
InChIInChI=1S/C21H17F2N7O2/c1-29-9-8-13-6-7-15(10-16(13)21(29)31)18-24-28-30(27-18)11-12-2-4-14(5-3-12)19-25-26-20(32-19)17(22)23/h2-7,10,17H,8-9,11H2,1H3
InChIKeyFNRQQTVBQMGCLC-UHFFFAOYSA-N
XLogP3.00
TPSA102.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

2-Methyl-5-{4-methyl-3-[4-(piperidin-1-ylcarbonyl)phenyl]phenyl}-1,3,4-oxadiazole
CID 25093468
[3-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-morpholin-4-ylmethanone
CID 162721913
7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 162721938
2-(Difluoromethyl)-5-[4-[[5-[4-(piperidin-1-ylmethyl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162721981
3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-N-ethylbenzamide
CID 162722008
6-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one
CID 162722013
4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-N-(1-methylpiperidin-4-yl)benzamide
CID 162722049
3-(2-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)benzyl)-2H-tetrazol-5-yl)benzamide
CID 162722055
2-(Difluoromethyl)-5-[4-[[5-(1-phenylcyclopropyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722093
3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-N-(1-methylpiperidin-4-yl)benzamide
CID 162722157
4-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2,3-dihydroinden-1-one
CID 162722186
3-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]tetrazol-5-yl]benzamide
CID 162722193

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 162722353) is 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CCc2ccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)cc2C1=O.
What is the InChIKey of 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is FNRQQTVBQMGCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N7O2/c1-29-9-8-13-6-7-15(10-16(13)21(29)31)18-24-28-30(27-18)11-12-2-4-14(5-3-12)19-25-26-20(32-19)17(22)23/h2-7,10,17H,8-9,11H2,1H3.
What are the key properties of 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one?
7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 437.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 162722353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).