7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one

C14H13BrN4O2 — CID 78961579

IUPAC7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one
SMILESCCCc1nc(Cn2cnc3cc(Br)ccc3c2=O)no1
InChIInChI=1S/C14H13BrN4O2/c1-2-3-13-17-12(18-21-13)7-19-8-16-11-6-9(15)4-5-10(11)14(19)20/h4-6,8H,2-3,7H2,1H3
InChIKeyRFAGBTUWEQEKMI-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.54
Rot. Bonds4

About 7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one

7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one (PubChem CID 78961579) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one
PubChem CID78961579
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one
SMILESCCCc1nc(Cn2cnc3cc(Br)ccc3c2=O)no1
InChIInChI=1S/C14H13BrN4O2/c1-2-3-13-17-12(18-21-13)7-19-8-16-11-6-9(15)4-5-10(11)14(19)20/h4-6,8H,2-3,7H2,1H3
InChIKeyRFAGBTUWEQEKMI-UHFFFAOYSA-N
XLogP2.54
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one?
The IUPAC name of 7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one (CID 78961579) is 7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one?
The canonical SMILES for 7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one is CCCc1nc(Cn2cnc3cc(Br)ccc3c2=O)no1.
What is the InChIKey of 7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one?
The InChIKey is RFAGBTUWEQEKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-2-3-13-17-12(18-21-13)7-19-8-16-11-6-9(15)4-5-10(11)14(19)20/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one?
7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one has a molecular weight of 349.19 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 78961579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).