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

C20H15F2N7O2 — CID 162721938

IUPAC7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)cc21
InChIInChI=1S/C20H15F2N7O2/c21-16(22)20-26-25-19(31-20)13-3-1-11(2-4-13)10-29-27-17(24-28-29)14-6-5-12-7-8-23-18(30)15(12)9-14/h1-6,9,16H,7-8,10H2,(H,23,30)
InChIKeyLOFPDRRRMMBOCI-UHFFFAOYSA-N
MW423.38 g/mol
LogP2.66
Rot. Bonds5

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

7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 162721938) has the molecular formula C20H15F2N7O2 and a molecular weight of 423.38 g/mol. Its IUPAC name is 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID162721938
Molecular FormulaC20H15F2N7O2
Molecular Weight423.38 g/mol
Exact Mass423.13
IUPAC Name7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)cc21
InChIInChI=1S/C20H15F2N7O2/c21-16(22)20-26-25-19(31-20)13-3-1-11(2-4-13)10-29-27-17(24-28-29)14-6-5-12-7-8-23-18(30)15(12)9-14/h1-6,9,16H,7-8,10H2,(H,23,30)
InChIKeyLOFPDRRRMMBOCI-UHFFFAOYSA-N
XLogP2.66
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 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) is 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)cc21.
What is the InChIKey of 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is LOFPDRRRMMBOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N7O2/c21-16(22)20-26-25-19(31-20)13-3-1-11(2-4-13)10-29-27-17(24-28-29)14-6-5-12-7-8-23-18(30)15(12)9-14/h1-6,9,16H,7-8,10H2,(H,23,30).
What are the key properties of 7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 423.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 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]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 162721938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).