5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole

C25H20N2O3 — CID 74538932

IUPAC5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole
SMILESCOc1cc2cncc(Cc3ccc4oc(-c5ccccc5)nc4c3)c2cc1OC
InChIInChI=1S/C25H20N2O3/c1-28-23-12-19-15-26-14-18(20(19)13-24(23)29-2)10-16-8-9-22-21(11-16)27-25(30-22)17-6-4-3-5-7-17/h3-9,11-15H,10H2,1-2H3
InChIKeyDULLJIWEZIRXIA-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.65
Rot. Bonds5

About 5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole

5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole (PubChem CID 74538932) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole
PubChem CID74538932
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole
SMILESCOc1cc2cncc(Cc3ccc4oc(-c5ccccc5)nc4c3)c2cc1OC
InChIInChI=1S/C25H20N2O3/c1-28-23-12-19-15-26-14-18(20(19)13-24(23)29-2)10-16-8-9-22-21(11-16)27-25(30-22)17-6-4-3-5-7-17/h3-9,11-15H,10H2,1-2H3
InChIKeyDULLJIWEZIRXIA-UHFFFAOYSA-N
XLogP5.65
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole?
The IUPAC name of 5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole (CID 74538932) is 5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole.
What is the SMILES notation for 5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole?
The canonical SMILES for 5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole is COc1cc2cncc(Cc3ccc4oc(-c5ccccc5)nc4c3)c2cc1OC.
What is the InChIKey of 5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole?
The InChIKey is DULLJIWEZIRXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-28-23-12-19-15-26-14-18(20(19)13-24(23)29-2)10-16-8-9-22-21(11-16)27-25(30-22)17-6-4-3-5-7-17/h3-9,11-15H,10H2,1-2H3.
What are the key properties of 5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole?
5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole has a molecular weight of 396.45 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 74538932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).