3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone

C26H22N2O3 — CID 100503279

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone (PubChem CID 100503279) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone.

Molecular Properties

• Compound Name: 3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone
• PubChem CID: 100503279
• Molecular Formula: C26H22N2O3
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.16
• IUPAC Name: 3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone
• SMILES: COc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCc4ccccc4C3)o2)cc1
• InChI: InChI=1S/C26H22N2O3/c1-30-21-12-10-19(11-13-21)24-16-27-25(31-24)22-8-4-5-9-23(22)26(29)28-15-14-18-6-2-3-7-20(18)17-28/h2-13,16H,14-15,17H2,1H3
• InChIKey: ATUSQKATEXJAHN-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 55.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone?

The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone (CID 100503279) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone.

What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone?

The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone is COc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCc4ccccc4C3)o2)cc1.

What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone?

The InChIKey is ATUSQKATEXJAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-30-21-12-10-19(11-13-21)24-16-27-25(31-24)22-8-4-5-9-23(22)26(29)28-15-14-18-6-2-3-7-20(18)17-28/h2-13,16H,14-15,17H2,1H3.

What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone?

3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone has a molecular weight of 410.47 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone is sourced from PubChem (CID 100503279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).