6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one

C19H13BrF2N4O4 — CID 60592961

IUPAC6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one
SMILESCOc1cc(-c2noc(Cn3cnc4ccc(Br)cc4c3=O)n2)ccc1OC(F)F
InChIInChI=1S/C19H13BrF2N4O4/c1-28-15-6-10(2-5-14(15)29-19(21)22)17-24-16(30-25-17)8-26-9-23-13-4-3-11(20)7-12(13)18(26)27/h2-7,9,19H,8H2,1H3
InChIKeyJSVXNSJOKPMICB-UHFFFAOYSA-N
MW479.24 g/mol
LogP3.87
Rot. Bonds6

About 6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one

6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one (PubChem CID 60592961) has the molecular formula C19H13BrF2N4O4 and a molecular weight of 479.24 g/mol. Its IUPAC name is 6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one
PubChem CID60592961
Molecular FormulaC19H13BrF2N4O4
Molecular Weight479.24 g/mol
Exact Mass478.01
IUPAC Name6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one
SMILESCOc1cc(-c2noc(Cn3cnc4ccc(Br)cc4c3=O)n2)ccc1OC(F)F
InChIInChI=1S/C19H13BrF2N4O4/c1-28-15-6-10(2-5-14(15)29-19(21)22)17-24-16(30-25-17)8-26-9-23-13-4-3-11(20)7-12(13)18(26)27/h2-7,9,19H,8H2,1H3
InChIKeyJSVXNSJOKPMICB-UHFFFAOYSA-N
XLogP3.87
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.24
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one (CID 60592961) is 6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one is COc1cc(-c2noc(Cn3cnc4ccc(Br)cc4c3=O)n2)ccc1OC(F)F.
What is the InChIKey of 6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one?
The InChIKey is JSVXNSJOKPMICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF2N4O4/c1-28-15-6-10(2-5-14(15)29-19(21)22)17-24-16(30-25-17)8-26-9-23-13-4-3-11(20)7-12(13)18(26)27/h2-7,9,19H,8H2,1H3.
What are the key properties of 6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one?
6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one has a molecular weight of 479.24 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 60592961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).