1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one

C26H23ClFNO3 — CID 71959775

About 1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one

1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 71959775) has the molecular formula C26H23ClFNO3 and a molecular weight of 451.93 g/mol. Its IUPAC name is 1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 71959775
• Molecular Formula: C26H23ClFNO3
• Molecular Weight: 451.93 g/mol
• Exact Mass: 451.14
• IUPAC Name: 1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
• SMILES: COc1cc2c(cc1OC)C(c1c(F)cccc1Cl)N(C(=O)C=Cc1ccccc1)CC2
• InChI: InChI=1S/C26H23ClFNO3/c1-31-22-15-18-13-14-29(24(30)12-11-17-7-4-3-5-8-17)26(19(18)16-23(22)32-2)25-20(27)9-6-10-21(25)28/h3-12,15-16,26H,13-14H2,1-2H3
• InChIKey: SSBPCWOWPHQDJH-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.93
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of 1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one (CID 71959775) is 1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one.

What is the SMILES notation for 1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one?

The canonical SMILES for 1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one is COc1cc2c(cc1OC)C(c1c(F)cccc1Cl)N(C(=O)C=Cc1ccccc1)CC2.

What is the InChIKey of 1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one?

The InChIKey is SSBPCWOWPHQDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFNO3/c1-31-22-15-18-13-14-29(24(30)12-11-17-7-4-3-5-8-17)26(19(18)16-23(22)32-2)25-20(27)9-6-10-21(25)28/h3-12,15-16,26H,13-14H2,1-2H3.

What are the key properties of 1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one?

1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 451.93 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 71959775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).