2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole

C21H21FN2O2 — CID 86959173

IUPAC2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2cnc(CN3CCc4ccc(F)cc4C3C)o2)cc1
InChIInChI=1S/C21H21FN2O2/c1-14-19-11-17(22)6-3-15(19)9-10-24(14)13-21-23-12-20(26-21)16-4-7-18(25-2)8-5-16/h3-8,11-12,14H,9-10,13H2,1-2H3
InChIKeyWUIKWZDGYUTVSZ-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.61
Rot. Bonds4

About 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole

2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole (PubChem CID 86959173) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole
PubChem CID86959173
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2cnc(CN3CCc4ccc(F)cc4C3C)o2)cc1
InChIInChI=1S/C21H21FN2O2/c1-14-19-11-17(22)6-3-15(19)9-10-24(14)13-21-23-12-20(26-21)16-4-7-18(25-2)8-5-16/h3-8,11-12,14H,9-10,13H2,1-2H3
InChIKeyWUIKWZDGYUTVSZ-UHFFFAOYSA-N
XLogP4.61
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole?
The IUPAC name of 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole (CID 86959173) is 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole?
The canonical SMILES for 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole is COc1ccc(-c2cnc(CN3CCc4ccc(F)cc4C3C)o2)cc1.
What is the InChIKey of 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole?
The InChIKey is WUIKWZDGYUTVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-14-19-11-17(22)6-3-15(19)9-10-24(14)13-21-23-12-20(26-21)16-4-7-18(25-2)8-5-16/h3-8,11-12,14H,9-10,13H2,1-2H3.
What are the key properties of 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole?
2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole has a molecular weight of 352.41 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 86959173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).