1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea

C28H30FN3O2 — CID 59323215

About 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea

1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea (PubChem CID 59323215) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea.

Molecular Properties

• Compound Name: 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
• PubChem CID: 59323215
• Molecular Formula: C28H30FN3O2
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.23
• IUPAC Name: 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
• SMILES: CC(=O)c1ccc(NC(=O)NCCCN2Cc3ccccc3CC2Cc2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H30FN3O2/c1-20(33)22-9-13-26(14-10-22)31-28(34)30-15-4-16-32-19-24-6-3-2-5-23(24)18-27(32)17-21-7-11-25(29)12-8-21/h2-3,5-14,27H,4,15-19H2,1H3,(H2,30,31,34)
• InChIKey: OMQZMMJGVVULBJ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea?

The IUPAC name of 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea (CID 59323215) is 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea.

What is the SMILES notation for 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea?

The canonical SMILES for 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea is CC(=O)c1ccc(NC(=O)NCCCN2Cc3ccccc3CC2Cc2ccc(F)cc2)cc1.

What is the InChIKey of 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea?

The InChIKey is OMQZMMJGVVULBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-20(33)22-9-13-26(14-10-22)31-28(34)30-15-4-16-32-19-24-6-3-2-5-23(24)18-27(32)17-21-7-11-25(29)12-8-21/h2-3,5-14,27H,4,15-19H2,1H3,(H2,30,31,34).

What are the key properties of 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea?

1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea has a molecular weight of 459.57 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea is sourced from PubChem (CID 59323215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).