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

C18H11F2N7O3 — CID 162722251

IUPAC5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)ccc2o1
InChIInChI=1S/C18H11F2N7O3/c19-14(20)17-24-23-16(30-17)10-3-1-9(2-4-10)8-27-25-15(22-26-27)11-5-6-13-12(7-11)21-18(28)29-13/h1-7,14H,8H2,(H,21,28)
InChIKeyANNWUXONLXGIAP-UHFFFAOYSA-N
MW411.33 g/mol
LogP2.81
Rot. Bonds5

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

5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 162722251) has the molecular formula C18H11F2N7O3 and a molecular weight of 411.33 g/mol. Its IUPAC name is 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3H-1,3-benzoxazol-2-one
PubChem CID162722251
Molecular FormulaC18H11F2N7O3
Molecular Weight411.33 g/mol
Exact Mass411.09
IUPAC Name5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)ccc2o1
InChIInChI=1S/C18H11F2N7O3/c19-14(20)17-24-23-16(30-17)10-3-1-9(2-4-10)8-27-25-15(22-26-27)11-5-6-13-12(7-11)21-18(28)29-13/h1-7,14H,8H2,(H,21,28)
InChIKeyANNWUXONLXGIAP-UHFFFAOYSA-N
XLogP2.81
TPSA128.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3H-1,3-benzoxazol-2-one (CID 162722251) is 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)ccc2o1.
What is the InChIKey of 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ANNWUXONLXGIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N7O3/c19-14(20)17-24-23-16(30-17)10-3-1-9(2-4-10)8-27-25-15(22-26-27)11-5-6-13-12(7-11)21-18(28)29-13/h1-7,14H,8H2,(H,21,28).
What are the key properties of 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3H-1,3-benzoxazol-2-one?
5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 411.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 162722251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).