2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide

C30H25ClN2O3 — CID 93334780

About 2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide

2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide (PubChem CID 93334780) has the molecular formula C30H25ClN2O3 and a molecular weight of 496.99 g/mol. Its IUPAC name is 2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide
• PubChem CID: 93334780
• Molecular Formula: C30H25ClN2O3
• Molecular Weight: 496.99 g/mol
• Exact Mass: 496.16
• IUPAC Name: 2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide
• SMILES: O=C(COc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)c1ccccc1)CC2)Nc1cccc(Cl)c1
• InChI: InChI=1S/C30H25ClN2O3/c31-24-12-7-13-25(18-24)32-28(34)20-36-26-15-14-21-16-17-33(30(35)23-10-5-2-6-11-23)29(27(21)19-26)22-8-3-1-4-9-22/h1-15,18-19,29H,16-17,20H2,(H,32,34)/t29-/m1/s1
• InChIKey: LSZWVSPDUUQKEU-GDLZYMKVSA-N
• XLogP: 6.15
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.99
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide?

The IUPAC name of 2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide (CID 93334780) is 2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide.

What is the SMILES notation for 2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide?

The canonical SMILES for 2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide is O=C(COc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)c1ccccc1)CC2)Nc1cccc(Cl)c1.

What is the InChIKey of 2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide?

The InChIKey is LSZWVSPDUUQKEU-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H25ClN2O3/c31-24-12-7-13-25(18-24)32-28(34)20-36-26-15-14-21-16-17-33(30(35)23-10-5-2-6-11-23)29(27(21)19-26)22-8-3-1-4-9-22/h1-15,18-19,29H,16-17,20H2,(H,32,34)/t29-/m1/s1.

What are the key properties of 2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide?

2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide has a molecular weight of 496.99 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 93334780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).