6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one

C20H12BrN3O2 — CID 167780760

IUPAC6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one
SMILESC#Cc1ccccc1Cc1nc(-c2cc3cc(Br)ccc3[nH]c2=O)no1
InChIInChI=1S/C20H12BrN3O2/c1-2-12-5-3-4-6-13(12)11-18-23-19(24-26-18)16-10-14-9-15(21)7-8-17(14)22-20(16)25/h1,3-10H,11H2,(H,22,25)
InChIKeyLYZPDVKOXCQPIT-UHFFFAOYSA-N
MW406.24 g/mol
LogP3.91
Rot. Bonds3

About 6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one

6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one (PubChem CID 167780760) has the molecular formula C20H12BrN3O2 and a molecular weight of 406.24 g/mol. Its IUPAC name is 6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one
PubChem CID167780760
Molecular FormulaC20H12BrN3O2
Molecular Weight406.24 g/mol
Exact Mass405.01
IUPAC Name6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one
SMILESC#Cc1ccccc1Cc1nc(-c2cc3cc(Br)ccc3[nH]c2=O)no1
InChIInChI=1S/C20H12BrN3O2/c1-2-12-5-3-4-6-13(12)11-18-23-19(24-26-18)16-10-14-9-15(21)7-8-17(14)22-20(16)25/h1,3-10H,11H2,(H,22,25)
InChIKeyLYZPDVKOXCQPIT-UHFFFAOYSA-N
XLogP3.91
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one?
The IUPAC name of 6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one (CID 167780760) is 6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one is C#Cc1ccccc1Cc1nc(-c2cc3cc(Br)ccc3[nH]c2=O)no1.
What is the InChIKey of 6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one?
The InChIKey is LYZPDVKOXCQPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrN3O2/c1-2-12-5-3-4-6-13(12)11-18-23-19(24-26-18)16-10-14-9-15(21)7-8-17(14)22-20(16)25/h1,3-10H,11H2,(H,22,25).
What are the key properties of 6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one?
6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one has a molecular weight of 406.24 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[5-[(2-ethynylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one is sourced from PubChem (CID 167780760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).