7-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione

C18H11BrN4O5 — CID 27374055

IUPAC7-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
SMILESO=c1[nH]c2cc3c(cc2c(=O)n1Cc1nc(-c2ccc(Br)cc2)no1)OCO3
InChIInChI=1S/C18H11BrN4O5/c19-10-3-1-9(2-4-10)16-21-15(28-22-16)7-23-17(24)11-5-13-14(27-8-26-13)6-12(11)20-18(23)25/h1-6H,7-8H2,(H,20,25)
InChIKeyUFOJHCVJFBTBCW-UHFFFAOYSA-N
MW443.21 g/mol
LogP2.28
Rot. Bonds3

About 7-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione

7-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione (PubChem CID 27374055) has the molecular formula C18H11BrN4O5 and a molecular weight of 443.21 g/mol. Its IUPAC name is 7-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione.

Molecular Properties

Compound Name7-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
PubChem CID27374055
Molecular FormulaC18H11BrN4O5
Molecular Weight443.21 g/mol
Exact Mass441.99
IUPAC Name7-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
SMILESO=c1[nH]c2cc3c(cc2c(=O)n1Cc1nc(-c2ccc(Br)cc2)no1)OCO3
InChIInChI=1S/C18H11BrN4O5/c19-10-3-1-9(2-4-10)16-21-15(28-22-16)7-23-17(24)11-5-13-14(27-8-26-13)6-12(11)20-18(23)25/h1-6H,7-8H2,(H,20,25)
InChIKeyUFOJHCVJFBTBCW-UHFFFAOYSA-N
XLogP2.28
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione?
The IUPAC name of 7-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione (CID 27374055) is 7-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione.
What is the SMILES notation for 7-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione?
The canonical SMILES for 7-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione is O=c1[nH]c2cc3c(cc2c(=O)n1Cc1nc(-c2ccc(Br)cc2)no1)OCO3.
What is the InChIKey of 7-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione?
The InChIKey is UFOJHCVJFBTBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN4O5/c19-10-3-1-9(2-4-10)16-21-15(28-22-16)7-23-17(24)11-5-13-14(27-8-26-13)6-12(11)20-18(23)25/h1-6H,7-8H2,(H,20,25).
What are the key properties of 7-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione?
7-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione has a molecular weight of 443.21 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione is sourced from PubChem (CID 27374055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).