5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzoxazole

C16H13FN2O — CID 65263106

IUPAC5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzoxazole
SMILESFc1ccc2oc(C3CNCc4ccccc43)nc2c1
InChIInChI=1S/C16H13FN2O/c17-11-5-6-15-14(7-11)19-16(20-15)13-9-18-8-10-3-1-2-4-12(10)13/h1-7,13,18H,8-9H2
InChIKeyBKVNWPDZTSHOHG-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.20
Rot. Bonds1

About 5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzoxazole

5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzoxazole (PubChem CID 65263106) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is 5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzoxazole
PubChem CID65263106
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzoxazole
SMILESFc1ccc2oc(C3CNCc4ccccc43)nc2c1
InChIInChI=1S/C16H13FN2O/c17-11-5-6-15-14(7-11)19-16(20-15)13-9-18-8-10-3-1-2-4-12(10)13/h1-7,13,18H,8-9H2
InChIKeyBKVNWPDZTSHOHG-UHFFFAOYSA-N
XLogP3.20
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzoxazole?
The IUPAC name of 5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzoxazole (CID 65263106) is 5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzoxazole?
The canonical SMILES for 5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzoxazole is Fc1ccc2oc(C3CNCc4ccccc43)nc2c1.
What is the InChIKey of 5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzoxazole?
The InChIKey is BKVNWPDZTSHOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O/c17-11-5-6-15-14(7-11)19-16(20-15)13-9-18-8-10-3-1-2-4-12(10)13/h1-7,13,18H,8-9H2.
What are the key properties of 5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzoxazole?
5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzoxazole has a molecular weight of 268.29 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 65263106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).