4-[(3-aminophenyl)methyl-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]butanoic acid

C29H33F2N3O2 — CID 89107696

About 4-[(3-aminophenyl)methyl-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]butanoic acid

4-[(3-aminophenyl)methyl-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]butanoic acid (PubChem CID 89107696) has the molecular formula C29H33F2N3O2 and a molecular weight of 493.60 g/mol. Its IUPAC name is 4-[(3-aminophenyl)methyl-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[(3-aminophenyl)methyl-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]butanoic acid
• PubChem CID: 89107696
• Molecular Formula: C29H33F2N3O2
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.25
• IUPAC Name: 4-[(3-aminophenyl)methyl-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]butanoic acid
• SMILES: Nc1cccc(CN(CCCC(=O)O)CCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)c1
• InChI: InChI=1S/C29H33F2N3O2/c30-25-9-6-21(7-10-25)16-28-18-24-17-26(31)11-8-23(24)20-34(28)14-13-33(12-2-5-29(35)36)19-22-3-1-4-27(32)15-22/h1,3-4,6-11,15,17,28H,2,5,12-14,16,18-20,32H2,(H,35,36)
• InChIKey: KKNHZBRFCYBEFO-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 69.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)methyl-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]butanoic acid?

The IUPAC name of 4-[(3-aminophenyl)methyl-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]butanoic acid (CID 89107696) is 4-[(3-aminophenyl)methyl-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]butanoic acid.

What is the SMILES notation for 4-[(3-aminophenyl)methyl-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]butanoic acid?

The canonical SMILES for 4-[(3-aminophenyl)methyl-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]butanoic acid is Nc1cccc(CN(CCCC(=O)O)CCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)c1.

What is the InChIKey of 4-[(3-aminophenyl)methyl-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]butanoic acid?

The InChIKey is KKNHZBRFCYBEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O2/c30-25-9-6-21(7-10-25)16-28-18-24-17-26(31)11-8-23(24)20-34(28)14-13-33(12-2-5-29(35)36)19-22-3-1-4-27(32)15-22/h1,3-4,6-11,15,17,28H,2,5,12-14,16,18-20,32H2,(H,35,36).

What are the key properties of 4-[(3-aminophenyl)methyl-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]butanoic acid?

4-[(3-aminophenyl)methyl-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]butanoic acid has a molecular weight of 493.60 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-aminophenyl)methyl-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]butanoic acid is sourced from PubChem (CID 89107696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).