3-[(6-bromoquinolin-8-yl)amino]-3H-2-benzofuran-1-one

C17H11BrN2O2 — CID 4653365

IUPAC3-[(6-bromoquinolin-8-yl)amino]-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21
InChIInChI=1S/C17H11BrN2O2/c18-11-8-10-4-3-7-19-15(10)14(9-11)20-16-12-5-1-2-6-13(12)17(21)22-16/h1-9,16,20H
InChIKeyVLMGGSUCFHYTFW-UHFFFAOYSA-N
MW355.19 g/mol
LogP4.28
Rot. Bonds2

About 3-[(6-bromoquinolin-8-yl)amino]-3H-2-benzofuran-1-one

3-[(6-bromoquinolin-8-yl)amino]-3H-2-benzofuran-1-one (PubChem CID 4653365) has the molecular formula C17H11BrN2O2 and a molecular weight of 355.19 g/mol. Its IUPAC name is 3-[(6-bromoquinolin-8-yl)amino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(6-bromoquinolin-8-yl)amino]-3H-2-benzofuran-1-one
PubChem CID4653365
Molecular FormulaC17H11BrN2O2
Molecular Weight355.19 g/mol
Exact Mass354.00
IUPAC Name3-[(6-bromoquinolin-8-yl)amino]-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21
InChIInChI=1S/C17H11BrN2O2/c18-11-8-10-4-3-7-19-15(10)14(9-11)20-16-12-5-1-2-6-13(12)17(21)22-16/h1-9,16,20H
InChIKeyVLMGGSUCFHYTFW-UHFFFAOYSA-N
XLogP4.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromoquinolin-8-yl)amino]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[(6-bromoquinolin-8-yl)amino]-3H-2-benzofuran-1-one (CID 4653365) is 3-[(6-bromoquinolin-8-yl)amino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[(6-bromoquinolin-8-yl)amino]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[(6-bromoquinolin-8-yl)amino]-3H-2-benzofuran-1-one is O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21.
What is the InChIKey of 3-[(6-bromoquinolin-8-yl)amino]-3H-2-benzofuran-1-one?
The InChIKey is VLMGGSUCFHYTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O2/c18-11-8-10-4-3-7-19-15(10)14(9-11)20-16-12-5-1-2-6-13(12)17(21)22-16/h1-9,16,20H.
What are the key properties of 3-[(6-bromoquinolin-8-yl)amino]-3H-2-benzofuran-1-one?
3-[(6-bromoquinolin-8-yl)amino]-3H-2-benzofuran-1-one has a molecular weight of 355.19 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromoquinolin-8-yl)amino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 4653365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).