N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide

C29H33FN2O3 — CID 24717265

About N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide

N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide (PubChem CID 24717265) has the molecular formula C29H33FN2O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide
• PubChem CID: 24717265
• Molecular Formula: C29H33FN2O3
• Molecular Weight: 476.59 g/mol
• Exact Mass: 476.25
• IUPAC Name: N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide
• SMILES: CCC(NC(=O)c1ccc(F)cc1)C1c2cc(OC)c(OC)cc2CCN1Cc1ccccc1C
• InChI: InChI=1S/C29H33FN2O3/c1-5-25(31-29(33)20-10-12-23(30)13-11-20)28-24-17-27(35-4)26(34-3)16-21(24)14-15-32(28)18-22-9-7-6-8-19(22)2/h6-13,16-17,25,28H,5,14-15,18H2,1-4H3,(H,31,33)
• InChIKey: WJVJYHKTWGUYDL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide?

The IUPAC name of N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide (CID 24717265) is N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide.

What is the SMILES notation for N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide?

The canonical SMILES for N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide is CCC(NC(=O)c1ccc(F)cc1)C1c2cc(OC)c(OC)cc2CCN1Cc1ccccc1C.

What is the InChIKey of N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide?

The InChIKey is WJVJYHKTWGUYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3/c1-5-25(31-29(33)20-10-12-23(30)13-11-20)28-24-17-27(35-4)26(34-3)16-21(24)14-15-32(28)18-22-9-7-6-8-19(22)2/h6-13,16-17,25,28H,5,14-15,18H2,1-4H3,(H,31,33).

What are the key properties of N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide?

N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide has a molecular weight of 476.59 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide is sourced from PubChem (CID 24717265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).