N-butyl-11-[[2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide

C33H47FN2O3 — CID 11692352

About N-butyl-11-[[2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide

N-butyl-11-[[2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide (PubChem CID 11692352) has the molecular formula C33H47FN2O3 and a molecular weight of 538.75 g/mol. Its IUPAC name is N-butyl-11-[[2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide.

Molecular Properties

• Compound Name: N-butyl-11-[[2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide
• PubChem CID: 11692352
• Molecular Formula: C33H47FN2O3
• Molecular Weight: 538.75 g/mol
• Exact Mass: 538.36
• IUPAC Name: N-butyl-11-[[2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide
• SMILES: CCCCNC(=O)CCCCCCCCCCOCC1Cc2ccccc2CN1C(=O)Cc1cccc(F)c1
• InChI: InChI=1S/C33H47FN2O3/c1-2-3-20-35-32(37)19-10-8-6-4-5-7-9-13-21-39-26-31-24-28-16-11-12-17-29(28)25-36(31)33(38)23-27-15-14-18-30(34)22-27/h11-12,14-18,22,31H,2-10,13,19-21,23-26H2,1H3,(H,35,37)
• InChIKey: HMCHSYZYMIUVHD-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.75
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
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 N-butyl-11-[[2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide?

The IUPAC name of N-butyl-11-[[2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide (CID 11692352) is N-butyl-11-[[2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide.

What is the SMILES notation for N-butyl-11-[[2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide?

The canonical SMILES for N-butyl-11-[[2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide is CCCCNC(=O)CCCCCCCCCCOCC1Cc2ccccc2CN1C(=O)Cc1cccc(F)c1.

What is the InChIKey of N-butyl-11-[[2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide?

The InChIKey is HMCHSYZYMIUVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47FN2O3/c1-2-3-20-35-32(37)19-10-8-6-4-5-7-9-13-21-39-26-31-24-28-16-11-12-17-29(28)25-36(31)33(38)23-27-15-14-18-30(34)22-27/h11-12,14-18,22,31H,2-10,13,19-21,23-26H2,1H3,(H,35,37).

What are the key properties of N-butyl-11-[[2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide?

N-butyl-11-[[2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide has a molecular weight of 538.75 g/mol, XLogP of 6.77, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-11-[[2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide is sourced from PubChem (CID 11692352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).