7-isoquinolin-4-yl-3-(2-methoxyphenyl)-1,2-benzoxazole

C23H16N2O2 — CID 89478582

IUPAC7-isoquinolin-4-yl-3-(2-methoxyphenyl)-1,2-benzoxazole
SMILESCOc1ccccc1-c1noc2c(-c3cncc4ccccc34)cccc12
InChIInChI=1S/C23H16N2O2/c1-26-21-12-5-4-9-18(21)22-19-11-6-10-17(23(19)27-25-22)20-14-24-13-15-7-2-3-8-16(15)20/h2-14H,1H3
InChIKeySLVPGOZSFBPRTH-UHFFFAOYSA-N
MW352.39 g/mol
LogP5.72
Rot. Bonds3

About 7-isoquinolin-4-yl-3-(2-methoxyphenyl)-1,2-benzoxazole

7-isoquinolin-4-yl-3-(2-methoxyphenyl)-1,2-benzoxazole (PubChem CID 89478582) has the molecular formula C23H16N2O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 7-isoquinolin-4-yl-3-(2-methoxyphenyl)-1,2-benzoxazole.

Molecular Properties

Compound Name7-isoquinolin-4-yl-3-(2-methoxyphenyl)-1,2-benzoxazole
PubChem CID89478582
Molecular FormulaC23H16N2O2
Molecular Weight352.39 g/mol
Exact Mass352.12
IUPAC Name7-isoquinolin-4-yl-3-(2-methoxyphenyl)-1,2-benzoxazole
SMILESCOc1ccccc1-c1noc2c(-c3cncc4ccccc34)cccc12
InChIInChI=1S/C23H16N2O2/c1-26-21-12-5-4-9-18(21)22-19-11-6-10-17(23(19)27-25-22)20-14-24-13-15-7-2-3-8-16(15)20/h2-14H,1H3
InChIKeySLVPGOZSFBPRTH-UHFFFAOYSA-N
XLogP5.72
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.39
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-isoquinolin-4-yl-3-(2-methoxyphenyl)-1,2-benzoxazole?
The IUPAC name of 7-isoquinolin-4-yl-3-(2-methoxyphenyl)-1,2-benzoxazole (CID 89478582) is 7-isoquinolin-4-yl-3-(2-methoxyphenyl)-1,2-benzoxazole.
What is the SMILES notation for 7-isoquinolin-4-yl-3-(2-methoxyphenyl)-1,2-benzoxazole?
The canonical SMILES for 7-isoquinolin-4-yl-3-(2-methoxyphenyl)-1,2-benzoxazole is COc1ccccc1-c1noc2c(-c3cncc4ccccc34)cccc12.
What is the InChIKey of 7-isoquinolin-4-yl-3-(2-methoxyphenyl)-1,2-benzoxazole?
The InChIKey is SLVPGOZSFBPRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2/c1-26-21-12-5-4-9-18(21)22-19-11-6-10-17(23(19)27-25-22)20-14-24-13-15-7-2-3-8-16(15)20/h2-14H,1H3.
What are the key properties of 7-isoquinolin-4-yl-3-(2-methoxyphenyl)-1,2-benzoxazole?
7-isoquinolin-4-yl-3-(2-methoxyphenyl)-1,2-benzoxazole has a molecular weight of 352.39 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isoquinolin-4-yl-3-(2-methoxyphenyl)-1,2-benzoxazole is sourced from PubChem (CID 89478582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).