7-bromo-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole

C16H13BrN2O — CID 106902739

IUPAC7-bromo-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole
SMILESBrc1cccc2nc(C3CNc4ccccc4C3)oc12
InChIInChI=1S/C16H13BrN2O/c17-12-5-3-7-14-15(12)20-16(19-14)11-8-10-4-1-2-6-13(10)18-9-11/h1-7,11,18H,8-9H2
InChIKeyDLTFJHLJDKRUHU-UHFFFAOYSA-N
MW329.20 g/mol
LogP4.34
Rot. Bonds1

About 7-bromo-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole

7-bromo-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole (PubChem CID 106902739) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 7-bromo-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-bromo-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole
PubChem CID106902739
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name7-bromo-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole
SMILESBrc1cccc2nc(C3CNc4ccccc4C3)oc12
InChIInChI=1S/C16H13BrN2O/c17-12-5-3-7-14-15(12)20-16(19-14)11-8-10-4-1-2-6-13(10)18-9-11/h1-7,11,18H,8-9H2
InChIKeyDLTFJHLJDKRUHU-UHFFFAOYSA-N
XLogP4.34
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole?
The IUPAC name of 7-bromo-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole (CID 106902739) is 7-bromo-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 7-bromo-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole?
The canonical SMILES for 7-bromo-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole is Brc1cccc2nc(C3CNc4ccccc4C3)oc12.
What is the InChIKey of 7-bromo-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole?
The InChIKey is DLTFJHLJDKRUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c17-12-5-3-7-14-15(12)20-16(19-14)11-8-10-4-1-2-6-13(10)18-9-11/h1-7,11,18H,8-9H2.
What are the key properties of 7-bromo-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole?
7-bromo-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole has a molecular weight of 329.20 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 106902739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).